Chemical ID: 3990725

COc1ccc(cc1)c2c(cn(n2)c3ccccc3)C(=O)O
Chemical ID:
3990725
Name [?]:
3-(4-methoxyphenyl)-1-phenyl-pyrazole-4-carboxylic acid
SMILES [?]:
COc1ccc(cc1)c2c(cn(n2)c3ccccc3)C(=O)O
InChi [?]:
InChI=1/C17H14N2O3/c1-22-14-9-7-12(8-10-14)16-15(17(20)21)11-19(18-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,5,7,4,8,11,6,14,3,10,9,20,13,12,21,22,2/E:(3,4)(5,6)(7,8)(9,10)(20,21)/rA:22nCOCCCCCCCCCNNCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s10;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14N2O3
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:8.46125
Area:490.201
Solvation:-3.79378
Coulombic:-40.5803
Bond Count [?]
All:24
Single:15
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:294.305
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.47
LogP (Chemaxon):3.35

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Descriptor Annotations

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