1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid

C16H14N2O3 — CID 82361473

IUPAC1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)O)c2-c2ccco2)cc1C
InChIInChI=1S/C16H14N2O3/c1-10-5-6-12(8-11(10)2)18-15(14-4-3-7-21-14)13(9-17-18)16(19)20/h3-9H,1-2H3,(H,19,20)
InChIKeyAGTYJONROJVANH-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.45
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid

1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid (PubChem CID 82361473) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid
PubChem CID82361473
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)O)c2-c2ccco2)cc1C
InChIInChI=1S/C16H14N2O3/c1-10-5-6-12(8-11(10)2)18-15(14-4-3-7-21-14)13(9-17-18)16(19)20/h3-9H,1-2H3,(H,19,20)
InChIKeyAGTYJONROJVANH-UHFFFAOYSA-N
XLogP3.45
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(furan-2-yl)-1-(2-hydroxy-5-methylphenyl)pyrazole-4-carboxylic acid
CID 82361488
1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid
CID 82370881
1-(3,4-dimethylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361185
1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 1299889
5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid
CID 79018726
4-(3,4-dimethylphenyl)-3-(furan-2-yl)-5-phenyl-1,2,4-triazole
CID 1289597
1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 28606324
1-(3,4-dimethylphenyl)-N-prop-2-enyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 30436188
2-bromo-5-(furan-2-yl)-4-methylbenzoic acid
CID 168525376
1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 26320964
5-(furan-2-yl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201232
1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
CID 46261236

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid (CID 82361473) is 1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid is Cc1ccc(-n2ncc(C(=O)O)c2-c2ccco2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is AGTYJONROJVANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10-5-6-12(8-11(10)2)18-15(14-4-3-7-21-14)13(9-17-18)16(19)20/h3-9H,1-2H3,(H,19,20).
What are the key properties of 1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid?
1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82361473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).