2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid

C24H27N3O4S — CID 67607119

IUPAC2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C24H27N3O4S/c1-18-21(16-23(28)29)24(19-10-4-2-5-11-19)25-27(18)17-20-12-6-7-13-22(20)32(30,31)26-14-8-3-9-15-26/h2,4-7,10-13H,3,8-9,14-17H2,1H3,(H,28,29)
InChIKeyZNRJFVJLPICYRN-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.71
Rot. Bonds7

About 2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid

2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid (PubChem CID 67607119) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid
PubChem CID67607119
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C24H27N3O4S/c1-18-21(16-23(28)29)24(19-10-4-2-5-11-19)25-27(18)17-20-12-6-7-13-22(20)32(30,31)26-14-8-3-9-15-26/h2,4-7,10-13H,3,8-9,14-17H2,1H3,(H,28,29)
InChIKeyZNRJFVJLPICYRN-UHFFFAOYSA-N
XLogP3.71
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid (CID 67607119) is 2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid?
The InChIKey is ZNRJFVJLPICYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-18-21(16-23(28)29)24(19-10-4-2-5-11-19)25-27(18)17-20-12-6-7-13-22(20)32(30,31)26-14-8-3-9-15-26/h2,4-7,10-13H,3,8-9,14-17H2,1H3,(H,28,29).
What are the key properties of 2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid?
2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid has a molecular weight of 453.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 67607119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).