Chemical ID: 5433961

COc1ccc(c(c1)c2cc([nH]n2)C(=O)O)OC
Chemical ID:
5433961
Name [?]:
5-(2,5-dimethoxyphenyl)-2H-pyrazole-3-carboxylic acid
SMILES [?]:
COc1ccc(c(c1)c2cc([nH]n2)C(=O)O)OC
InChi [?]:
InChI=1/C12H12N2O4/c1-17-7-3-4-11(18-2)8(5-7)9-6-10(12(15)16)14-13-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,18,4,5,8,10,3,7,9,11,6,14,13,12,15,16,2,17/E:(15,16)/rA:18nCOCCCCCCCCCNNCOOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;d14;s14;s6;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12N2O4
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:5.32179
Area:428.098
Solvation:-5.38066
Coulombic:-50.1252
Bond Count [?]
All:19
Single:13
Double:6
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:248.235
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.11
LogP (Chemaxon):1.23

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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