ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5985329

CCN(CC)CCCC(C)NC(=O)c1cc(nn1c2ccccc2Cl)c3ccc(cc3)OC

Chemical ID:

5985329

Name [?]:

2-(2-chlorophenyl)-N-(4-diethylamino-1-methyl-butyl)-5-(4-methoxyphenyl)-pyrazole-3-carboxamide

SMILES [?]:

CCN(CC)CCCC(C)NC(=O)c1cc(nn1c2ccccc2Cl)c3ccc(cc3)OC

InChi [?]:

InChI=1/C26H33ClN4O2/c1-5-30(6-2)17-9-10-19(3)28-26(32)25-18-23(20-13-15-21(33-4)16-14-20)29-31(25)24-12-8-7-11-22(24)27/h7-8,11-16,18-19H,5-6,9-10,17H2,1-4H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,5,10,33,2,4,22,21,7,8,23,20,27,31,28,30,6,15,9,26,29,24,16,19,14,12,25,11,17,3,18,13,32/E:(1,2)(5,6)(13,14)(15,16)/rA:33cCCNCCCCCCCNCOCCCNNCCCCCCClCCCCCCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s9;s11;d12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s24;s16;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃ClN₄O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.2287
Area:	695.73
Solvation:	-4.16457
Coulombic:	-42.1269

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	469.019
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.85
LogP (Chemaxon):	4.59

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