ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5987634

c1ccc(c(c1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NCc4ccc(cc4)F)Cl

Chemical ID:

5987634

Name [?]:

5-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

c1ccc(c(c1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NCc4ccc(cc4)F)Cl

InChi [?]:

InChI=1/C23H16ClFN4O3/c24-20-7-2-1-6-19(20)21-13-22(23(30)26-14-15-8-10-16(25)11-9-15)28(27-21)17-4-3-5-18(12-17)29(31)32/h1-13H,14H2,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,2,14,13,15,6,3,26,30,27,29,17,8,24,25,28,12,16,5,4,7,9,21,32,31,23,11,10,18,22,19,20/E:(8,9)(10,11)(31,32)/CRV:29.5/rA:32nCCCCCCCCCNNCCCCCCN+OO-CONCCCCCCCFCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s9;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆ClFN₄O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	7.35944
Area:	661.691
Solvation:	-9.18283
Coulombic:	-44.7886

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	450.849
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.7
LogP (Chemaxon):	5.14

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