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Chemical ID: 7220919

CCn1c(c(cn1)NC(=O)CCn2c(c(cn2)[N+](=O)[O-])C)C(=O)Nc3cnn(c3C)C

Chemical ID:

7220919

Name [?]:

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

SMILES [?]:

CCn1c(c(cn1)NC(=O)CCn2c(c(cn2)[N+](=O)[O-])C)C(=O)Nc3cnn(c3C)C

InChi [?]:

InChI=1/C18H23N9O4/c1-5-25-17(18(29)23-13-8-19-24(4)11(13)2)14(9-20-25)22-16(28)6-7-26-12(3)15(10-21-26)27(30)31/h8-10H,5-7H2,1-4H3,(H,22,28)(H,23,29)

InChi Info:

AuxInfo=1/1/N:1,30,21,31,2,11,12,26,6,16,29,14,25,5,15,9,4,22,27,7,17,8,24,28,3,13,18,10,23,19,20/E:(30,31)/CRV:27.5/rA:31nCCNCCCNNCOCCNCCCNN+OO-CCONCCNNCCC/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;d9;s9;s11;s12;s13;d14;s15;s13d16;s15;d18;s18;s14;s4;d22;s22;s24;s25;d26;s27;d25s28;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₉O₄
All Atoms:	54
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.27048
Area:	679.297
Solvation:	-9.71194
Coulombic:	-65.3933

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	429.433
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.7
LogP (Chemaxon):	-1.37

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