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Chemical ID: 7159118

CCn1cc(c(n1)C(=O)N)NC(=O)CCn2c(c(cn2)[N+](=O)[O-])C

Chemical ID:

7159118

Name [?]:

1-ethyl-4-[3-(5-methyl-4-nitro-pyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide

SMILES [?]:

CCn1cc(c(n1)C(=O)N)NC(=O)CCn2c(c(cn2)[N+](=O)[O-])C

InChi [?]:

InChI=1/C13H17N7O4/c1-3-18-7-9(12(17-18)13(14)22)16-11(21)4-5-19-8(2)10(6-15-19)20(23)24/h6-7H,3-5H2,1-2H3,(H2,14,22)(H,16,21)

InChi Info:

AuxInfo=1/1/N:1,24,2,14,15,19,4,17,5,18,12,6,8,10,20,11,7,3,16,21,13,9,22,23/E:(23,24)/CRV:20.5/rA:24nCCNCCCNCONNCOCCNCCCNN+OO-C/rB:s1;s2;s3;d4;s5;s3d6;s6;d8;s8;s5;s11;d12;s12;s14;s15;s16;d17;s18;s16d19;s18;d21;s21;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇N₇O₄
All Atoms:	41
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	5.80433
Area:	554.196
Solvation:	-8.05056
Coulombic:	-67.6916

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	335.319
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	0.38
LogP (Chemaxon):	-0.13

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