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Chemical ID: 7220933

Cc1c(cnn1C)NC(=O)c2c(cnn2C)NC(=O)CCn3c(c(cn3)[N+](=O)[O-])C

Chemical ID:

7220933

Name [?]:

N-(1,5-dimethylpyrazol-4-yl)-2-methyl-4-[3-(5-methyl-4-nitro-pyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide

SMILES [?]:

Cc1c(cnn1C)NC(=O)c2c(cnn2C)NC(=O)CCn3c(c(cn3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C17H21N9O4/c1-10-12(7-18-23(10)3)22-17(28)16-13(8-19-24(16)4)21-15(27)5-6-25-11(2)14(9-20-25)26(29)30/h7-9H,5-6H2,1-4H3,(H,21,27)(H,22,28)

InChi Info:

AuxInfo=1/1/N:1,30,7,16,20,21,4,13,25,2,23,3,12,24,18,11,9,5,14,26,17,8,6,15,22,27,19,10,28,29/E:(29,30)/CRV:26.5/rA:30nCCCCNNCNCOCCCNNCNCOCCNCCCNN+OO-C/rB:s1;d2;s3;d4;s2s5;s6;s3;s8;d9;s9;d11;s12;d13;s11s14;s15;s12;s17;d18;s18;s20;s21;s22;d23;s24;s22d25;s24;d27;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁N₉O₄
All Atoms:	51
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.59142
Area:	659.787
Solvation:	-9.90326
Coulombic:	-64.9642

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	415.407
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.27
LogP (Chemaxon):	-1.72

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