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Chemical ID: 5987620

CC(C)C(C)NC(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccccc3Cl

Chemical ID:

5987620

Name [?]:

5-(2-chlorophenyl)-N-(1,2-dimethylpropyl)-2-(3-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

CC(C)C(C)NC(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccccc3Cl

InChi [?]:

InChI=1/C21H21ClN4O3/c1-13(2)14(3)23-21(27)20-12-19(17-9-4-5-10-18(17)22)24-25(20)15-7-6-8-16(11-15)26(28)29/h4-14H,1-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,3,5,25,26,16,15,17,24,27,19,10,2,4,14,18,23,28,11,9,7,29,6,12,13,20,8,21,22/E:(1,2)(28,29)/CRV:26.5/rA:29cCCCCCNCOCCCNNCCCCCCN+OO-CCCCCCCl/rB:s1;s2;s2;s4;s4;s6;d7;s7;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s18;d20;s20;s11;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁ClN₄O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	7.77198
Area:	625.442
Solvation:	-7.86407
Coulombic:	-41.0099

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	412.869
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.37
LogP (Chemaxon):	4.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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