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Chemical ID: 7197191
Chemical ID:
7197191
Name [?]:
3-(4-chloro-5-methyl-pyrazol-1-yl)propanoate
SMILES [?]:
Cc1c(cnn1CCC(=O)[O-])Cl
InChi [?]:
InChI=1/C7H9ClN2O2/c1-5-6(8)4-9-10(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)/p-1
InChi Info:
AuxInfo=1/1/N:1,8,7,4,2,3,9,12,5,6,10,11/E:(11,12)/rA:12nCCCCNNCCCOO-Cl/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8ClN2O2- |
All Atoms: | 20 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.7204 |
Area: | 355.05 |
Solvation: | -43.5966 |
Coulombic: | -2.77108 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 187.603 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.43 |
LogP (Chemaxon): | 0.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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