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Chemical ID: 7189429

Chemical ID:

7189429

Name [?]:

ethyl 2-(5-methyl-3-nitro-pyrazol-1-yl)butanoate

SMILES [?]:

CCC(C(=O)OCC)n1c(cc(n1)[N+](=O)[O-])C

InChi [?]:

InChI=1/C10H15N3O4/c1-4-8(10(14)17-5-2)12-7(3)6-9(11-12)13(15)16/h6,8H,4-5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,8,17,2,7,11,10,3,12,4,13,9,14,5,15,16,6/E:(15,16)/CRV:13.5/rA:17cCCCCOOCCNCCCNN+OO-C/rB:s1;s2;s3;d4;s4;s6;s7;s3;s9;d10;s11;s9d12;s12;d14;s14;s10;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₅N₃O₄
All Atoms:	32
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	2.4673
Area:	435.603
Solvation:	-8.42278
Coulombic:	-38.3015

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	241.244
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.94
LogP (Chemaxon):	1.91

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