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

C16H14N2O3 — CID 82370881

IUPAC1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid
SMILESCc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)cc1C
InChIInChI=1S/C16H14N2O3/c1-10-5-6-12(8-11(10)2)18-14(16(19)20)9-13(17-18)15-4-3-7-21-15/h3-9H,1-2H3,(H,19,20)
InChIKeyAECRGEMEXYKWPV-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.45
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid (PubChem CID 82370881) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid
PubChem CID82370881
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid
SMILESCc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)cc1C
InChIInChI=1S/C16H14N2O3/c1-10-5-6-12(8-11(10)2)18-14(16(19)20)9-13(17-18)15-4-3-7-21-15/h3-9H,1-2H3,(H,19,20)
InChIKeyAECRGEMEXYKWPV-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

3-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-5-carboxylic acid
CID 82370914
1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrazole-4-carboxylic acid
CID 82361473
(3-fluoro-4-methylphenyl)-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 55878777
1-(4-fluorophenyl)-3-(furan-2-yl)pyrazole-5-carboxylate
CID 6946088
3-(furan-2-yl)-1-(3-methylphenyl)-N-propylpyrazole-5-carboxamide
CID 3661667
3-(furan-2-yl)-1-(4-methylphenyl)-N-(1-phenylethyl)pyrazole-5-carboxamide
CID 3692522
3-(furan-2-yl)-N-(2-hydroxypropyl)-1-phenylpyrazole-5-carboxamide
CID 78855996
3-(furan-2-yl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 1053861
1-(3,4-dichlorophenyl)-3-(furan-2-yl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 1053539
[1-(3,4-dichlorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 1053552
N-butyl-3-(furan-2-yl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 3946312
3-(furan-2-yl)-N-(2-methoxyethyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 42762387

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid (CID 82370881) is 1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid is Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid?
The InChIKey is AECRGEMEXYKWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10-5-6-12(8-11(10)2)18-14(16(19)20)9-13(17-18)15-4-3-7-21-15/h3-9H,1-2H3,(H,19,20).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid?
1-(3,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-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)-3-(furan-2-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 82370881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).