Chemical ID: 5131947

CC(C)c1ccc(cc1)c2cc(n[nH]2)C(=O)O
Chemical ID:
5131947
Name [?]:
5-(4-isopropylphenyl)-1H-pyrazole-3-carboxylic acid
SMILES [?]:
CC(C)c1ccc(cc1)c2cc(n[nH]2)C(=O)O
InChi [?]:
InChI=1/C13H14N2O2/c1-8(2)9-3-5-10(6-4-9)11-7-12(13(16)17)15-14-11/h3-8H,1-2H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,5,9,6,8,11,2,4,7,10,12,15,14,13,16,17/E:(1,2)(3,4)(5,6)(16,17)/rA:17nCCCCCCCCCCCCNNCOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s12;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H14N2O2
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:8.3378
Area:425.236
Solvation:-2.2931
Coulombic:-39.3322
Bond Count [?]
All:18
Single:12
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:230.263
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.68
LogP (Chemaxon):2.93

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue