ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5986818

COCCNC(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccccc3F

Chemical ID:

5986818

Name [?]:

5-(2-fluorophenyl)-N-(2-methoxyethyl)-2-(3-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

COCCNC(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccccc3F

InChi [?]:

InChI=1/C19H17FN4O4/c1-28-10-9-21-19(25)18-12-17(15-7-2-3-8-16(15)20)22-23(18)13-5-4-6-14(11-13)24(26)27/h2-8,11-12H,9-10H2,1H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,24,25,15,14,16,23,26,4,3,18,9,13,17,22,27,10,8,6,28,5,11,12,19,7,20,21,2/E:(26,27)/CRV:24.5/rA:28nCOCCNCOCCCNNCCCCCCN+OO-CCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s10;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇FN₄O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	4.38741
Area:	599.766
Solvation:	-10.6067
Coulombic:	-50.1812

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	384.361
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.18
LogP (Chemaxon):	2.68

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