Chemical ID: 4119199

c1ccc(cc1)N2C(=O)CC(=N2)C(=O)O
Chemical ID:
4119199
Name [?]:
5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
SMILES [?]:
c1ccc(cc1)N2C(=O)CC(=N2)C(=O)O
InChi [?]:
InChI=1/C10H8N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,4,11,8,13,12,7,9,14,15/E:(2,3)(4,5)(14,15)/rA:15nCCCCCCNCOCCNCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s7d11;s11;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H8N2O3
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:6.52199
Area:371.892
Solvation:-2.7753
Coulombic:-42.1612
Bond Count [?]
All:16
Single:10
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:204.182
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:0.84
LogP (Chemaxon):2.05

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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