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Chemical ID: 5985008

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

Chemical ID:

5985008

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C23H26N4O3/c1-15(2)11-12-24-23(28)22-14-21(18-6-5-16(3)17(4)13-18)25-26(22)19-7-9-20(10-8-19)27(29)30/h5-10,13-15H,11-12H2,1-4H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:29,30,1,8,3,4,15,19,16,18,27,26,6,10,28,2,7,5,14,17,9,11,23,25,13,12,20,24,21,22/E:(1,2)(7,8)(9,10)(29,30)/CRV:27.5/rA:30nCCCCCCCCCCCNNCCCCCCN+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;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.04362
Area:	668.786
Solvation:	-7.67602
Coulombic:	-40.883

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	406.478
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.94
LogP (Chemaxon):	5.17

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