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Chemical ID: 5991324

CCCCCNC(=O)c1cc(nn1c2ccc(cc2C)C)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5991324

Name [?]:

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

SMILES [?]:

CCCCCNC(=O)c1cc(nn1c2ccc(cc2C)C)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H26N4O3/c1-4-5-6-13-24-23(28)22-15-20(18-8-10-19(11-9-18)27(29)30)25-26(22)21-12-7-16(2)14-17(21)3/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,21,20,2,3,4,16,23,27,24,26,15,5,18,10,17,19,22,25,11,14,9,7,6,12,13,28,8,29,30/E:(8,9)(10,11)(29,30)/CRV:27.5/rA:30nCCCCCNCOCCCNNCCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s7;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s17;s11;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.61945
Area:	654.94
Solvation:	-7.75404
Coulombic:	-41.3933

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	406.478
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.79
LogP (Chemaxon):	5.24

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

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Chemical Mix	Source	External ID	Descriptor	Value