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Chemical ID: 5985010

Cc1ccc(cc1C)c2cc(n(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)NC(C)C(C)C

Chemical ID:

5985010

Name [?]:

5-(3,4-dimethylphenyl)-N-(1,2-dimethylpropyl)-2-(4-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

Cc1ccc(cc1C)c2cc(n(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)NC(C)C(C)C

InChi [?]:

InChI=1/C23H26N4O3/c1-14(2)17(5)24-23(28)22-13-21(18-7-6-15(3)16(4)12-18)25-26(22)19-8-10-20(11-9-19)27(29)30/h6-14,17H,1-5H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:29,30,1,8,27,3,4,15,19,16,18,6,10,28,2,7,26,5,14,17,9,11,23,25,13,12,20,24,21,22/E:(1,2)(8,9)(10,11)(29,30)/CRV:27.5/rA:30cCCCCCCCCCCCNNCCCCCCN+OO-CONCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s17;d20;s20;s11;d23;s23;s25;s26;s26;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	8.76984
Area:	655.066
Solvation:	-7.60681
Coulombic:	-40.7781

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	406.478
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.62
LogP (Chemaxon):	5.26

Name Annotations

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

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