3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid

C15H14N2O5S — CID 127041578

IUPAC3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2N=C(C(=O)O)CC2c2ccco2)cc1
InChIInChI=1S/C15H14N2O5S/c1-23(20,21)11-6-4-10(5-7-11)17-13(14-3-2-8-22-14)9-12(16-17)15(18)19/h2-8,13H,9H2,1H3,(H,18,19)
InChIKeyOEOWEBXVDMSEOM-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.08
Rot. Bonds4

About 3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid

3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 127041578) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID127041578
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2N=C(C(=O)O)CC2c2ccco2)cc1
InChIInChI=1S/C15H14N2O5S/c1-23(20,21)11-6-4-10(5-7-11)17-13(14-3-2-8-22-14)9-12(16-17)15(18)19/h2-8,13H,9H2,1H3,(H,18,19)
InChIKeyOEOWEBXVDMSEOM-UHFFFAOYSA-N
XLogP2.08
TPSA100.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of 3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid (CID 127041578) is 3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for 3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid is CS(=O)(=O)c1ccc(N2N=C(C(=O)O)CC2c2ccco2)cc1.
What is the InChIKey of 3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is OEOWEBXVDMSEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-23(20,21)11-6-4-10(5-7-11)17-13(14-3-2-8-22-14)9-12(16-17)15(18)19/h2-8,13H,9H2,1H3,(H,18,19).
What are the key properties of 3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid?
3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 127041578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).