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Chemical ID: 6299608

Chemical ID:

6299608

Name [?]:

ethyl 3-(3,5-dimethyl-4-nitro-pyrazol-1-yl)propanoate

SMILES [?]:

CCOC(=O)CCn1c(c(c(n1)C)[N+](=O)[O-])C

InChi [?]:

InChI=1/C10H15N3O4/c1-4-17-9(14)5-6-12-8(3)10(13(15)16)7(2)11-12/h4-6H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,13,17,2,6,7,11,9,4,10,12,8,14,5,15,16,3/E:(15,16)/CRV:13.5/rA:17nCCOCOCCNCCCNCN+OO-C/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;s8d11;s11;s10;d14;s14;s9;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₅N₃O₄
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	4.15371
Area:	449.067
Solvation:	-7.07296
Coulombic:	-35.1092

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:	1.35
LogP (Chemaxon):	0.56

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