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Chemical ID: 6299692
Chemical ID:
6299692
Name [?]:
ethyl 2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)propanoate
SMILES [?]:
CCOC(=O)C(C)n1c(c(c(n1)C)[N+](=O)[O-])C
InChi [?]:
InChI=1/C10H15N3O4/c1-5-17-10(14)8(4)12-7(3)9(13(15)16)6(2)11-12/h8H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,17,7,2,11,9,6,10,4,12,8,14,5,15,16,3/E:(15,16)/CRV:13.5/rA:17cCCOCOCCNCCCNCN+OO-C/rB:s1;s2;s3;d4;s4;s6;s6;s8;d9;s10;s8d11;s11;s10;d14;s14;s9;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H15N3O4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.88741 |
Area: | 437.799 |
Solvation: | -7.05757 |
Coulombic: | -36.6654 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 241.244 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.72 |
LogP (Chemaxon): | 0.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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