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Chemical ID: 4638111

Chemical ID:

4638111

Name [?]:

2-(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)-N-isopropyl-acetamide

SMILES [?]:

Cc1c(c(nn1CC(=O)NC(C)C)[N+](=O)[O-])Br

InChi [?]:

InChI=1/C9H13BrN4O3/c1-5(2)11-7(15)4-13-6(3)8(10)9(12-13)14(16)17/h5H,4H2,1-3H3,(H,11,15)

InChi Info:

AuxInfo=1/1/N:12,13,1,7,11,2,8,3,4,17,10,5,6,14,9,15,16/E:(1,2)(16,17)/CRV:14.5/rA:17nCCCCNNCCONCCCN+OO-Br/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s11;s4;d14;s14;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₃BrN₄O₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	3.03248
Area:	440.854
Solvation:	-7.98887
Coulombic:	-39.9062

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	305.129
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.7
LogP (Chemaxon):	1.46

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value