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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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