[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate

C26H24N2O4S — CID 3814649

IUPAC[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate
SMILESCc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(C)c3)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C26H24N2O4S/c1-18-12-14-22(15-13-18)33(30,31)25-23(17-32-26(29)21-11-7-8-19(2)16-21)24(27-28(25)3)20-9-5-4-6-10-20/h4-16H,17H2,1-3H3
InChIKeyRGXXAMTXVCJIHY-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.89
Rot. Bonds6

About [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate

[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate (PubChem CID 3814649) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate.

Molecular Properties

Compound Name[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate
PubChem CID3814649
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate
SMILESCc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(C)c3)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C26H24N2O4S/c1-18-12-14-22(15-13-18)33(30,31)25-23(17-32-26(29)21-11-7-8-19(2)16-21)24(27-28(25)3)20-9-5-4-6-10-20/h4-16H,17H2,1-3H3
InChIKeyRGXXAMTXVCJIHY-UHFFFAOYSA-N
XLogP4.89
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-methyl-3-phenyl-5-(phenylsulfonyl)-1H-pyrazol-4-yl]methyl 3-chlorobenzenecarboxylate
CID 1479292
{1-methyl-5-[(4-methylphenyl)sulfonyl]-3-phenyl-1H-pyrazol-4-yl}methyl 2-chlorobenzenecarboxylate
CID 3768163
{1-methyl-5-[(4-methylphenyl)sulfonyl]-3-phenyl-1H-pyrazol-4-yl}methyl 4-chlorobenzenecarboxylate
CID 3782056
{1-methyl-5-[(4-methylphenyl)sulfonyl]-3-phenyl-1H-pyrazol-4-yl}methyl 3-chlorobenzenecarboxylate
CID 3751368
2-[4-[[2-(Benzenesulfonyl)-4-methoxycarbonylphenyl]methyl]-5-methyl-3-phenylpyrazol-1-yl]acetic acid
CID 76335452
4-(Isopropylsulfonyl)benzyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 1301037
(3,5-Dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate
CID 4963611
[5-(4-Chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate
CID 3680781
(1-methyl-3-phenyl-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methyl 4-fluorobenzenecarboxylate
CID 4317418
Ethyl 4-[3-[(3-fluoro-5-methylsulfonylphenyl)methyl]-1-methylpyrazol-5-yl]-2-methylbenzoate
CID 152312695
[1-methyl-3-phenyl-5-(phenylsulfonyl)-1H-pyrazol-4-yl]methyl 4-fluorobenzenecarboxylate
CID 1479289
Methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate
CID 2765622

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate?
The IUPAC name of [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate (CID 3814649) is [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate.
What is the SMILES notation for [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate?
The canonical SMILES for [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate is Cc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(C)c3)c(-c3ccccc3)nn2C)cc1.
What is the InChIKey of [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate?
The InChIKey is RGXXAMTXVCJIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-18-12-14-22(15-13-18)33(30,31)25-23(17-32-26(29)21-11-7-8-19(2)16-21)24(27-28(25)3)20-9-5-4-6-10-20/h4-16H,17H2,1-3H3.
What are the key properties of [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate?
[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate has a molecular weight of 460.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-methylbenzoate is sourced from PubChem (CID 3814649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).