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Chemical ID: 6428383
Chemical ID:
6428383
Name [?]:
methyl 5-methyl-1-phenyl-pyrazole-4-carboxylate
SMILES [?]:
Cc1c(cnn1c2ccccc2)C(=O)OC
InChi [?]:
InChI=1/C12H12N2O2/c1-9-11(12(15)16-2)8-13-14(9)10-6-4-3-5-7-10/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,10,9,11,8,12,4,2,7,3,13,5,6,14,15/E:(4,5)(6,7)/rA:16nCCCCNNCCCCCCCOOC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s3;d13;s13;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.49092 |
Area: | 392.435 |
Solvation: | -2.31995 |
Coulombic: | -24.295 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 216.236 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.25 |
LogP (Chemaxon): | 1.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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