4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid

C31H32N2O4S — CID 127052429

IUPAC4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)nn3-c3ccc(S(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C31H32N2O4S/c1-30(2)16-17-31(3,4)26-18-22(10-15-25(26)30)28-19-27(20-6-8-21(9-7-20)29(34)35)32-33(28)23-11-13-24(14-12-23)38(5,36)37/h6-15,18-19H,16-17H2,1-5H3,(H,34,35)
InChIKeyATUFTIJKMARLNY-UHFFFAOYSA-N
MW528.67 g/mol
LogP6.66
Rot. Bonds5

About 4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid

4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid (PubChem CID 127052429) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is 4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid
PubChem CID127052429
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC Name4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)nn3-c3ccc(S(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C31H32N2O4S/c1-30(2)16-17-31(3,4)26-18-22(10-15-25(26)30)28-19-27(20-6-8-21(9-7-20)29(34)35)32-33(28)23-11-13-24(14-12-23)38(5,36)37/h6-15,18-19H,16-17H2,1-5H3,(H,34,35)
InChIKeyATUFTIJKMARLNY-UHFFFAOYSA-N
XLogP6.66
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid (CID 127052429) is 4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)nn3-c3ccc(S(C)(=O)=O)cc3)ccc21.
What is the InChIKey of 4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid?
The InChIKey is ATUFTIJKMARLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-30(2)16-17-31(3,4)26-18-22(10-15-25(26)30)28-19-27(20-6-8-21(9-7-20)29(34)35)32-33(28)23-11-13-24(14-12-23)38(5,36)37/h6-15,18-19H,16-17H2,1-5H3,(H,34,35).
What are the key properties of 4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid?
4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid has a molecular weight of 528.67 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 127052429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).