ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5992094

CN(CCc1ccc(c(c1)OC)OC)C(=O)c2cc(nn2c3cccc(c3)Cl)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5992094

Name [?]:

2-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(4-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

CN(CCc1ccc(c(c1)OC)OC)C(=O)c2cc(nn2c3cccc(c3)Cl)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C27H25ClN4O5/c1-30(14-13-18-7-12-25(36-2)26(15-18)37-3)27(33)24-17-23(19-8-10-21(11-9-19)32(34)35)29-31(24)22-6-4-5-20(28)16-22/h4-12,15-17H,13-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,14,12,24,25,23,6,30,34,31,33,7,4,3,10,27,18,5,29,26,32,22,19,17,8,9,15,28,20,2,21,35,16,36,37,13,11/E:(8,9)(10,11)(34,35)/CRV:32.5/rA:37nCNCCCCCCCCOCOCCOCCCNNCCCCCCClCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s8;s13;s2;d15;s15;d17;s18;d19;s17s20;s21;s22;d23;s24;d25;d22s26;s26;s19;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅ClN₄O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	7.22967
Area:	782.568
Solvation:	-12.3345
Coulombic:	-49.6558

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	520.964
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.4
LogP (Chemaxon):	4.99

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value