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

C25H21ClN2O4S — CID 3782056

IUPAC[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate
SMILESCc1ccc(S(=O)(=O)c2c(COC(=O)c3ccc(Cl)cc3)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C25H21ClN2O4S/c1-17-8-14-21(15-9-17)33(30,31)24-22(16-32-25(29)19-10-12-20(26)13-11-19)23(27-28(24)2)18-6-4-3-5-7-18/h3-15H,16H2,1-2H3
InChIKeyLMSPXAYQWOLEEI-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.24
Rot. Bonds6

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

[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate (PubChem CID 3782056) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate
PubChem CID3782056
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Name[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate
SMILESCc1ccc(S(=O)(=O)c2c(COC(=O)c3ccc(Cl)cc3)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C25H21ClN2O4S/c1-17-8-14-21(15-9-17)33(30,31)24-22(16-32-25(29)19-10-12-20(26)13-11-19)23(27-28(24)2)18-6-4-3-5-7-18/h3-15H,16H2,1-2H3
InChIKeyLMSPXAYQWOLEEI-UHFFFAOYSA-N
XLogP5.24
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate?
The IUPAC name of [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate (CID 3782056) is [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate is Cc1ccc(S(=O)(=O)c2c(COC(=O)c3ccc(Cl)cc3)c(-c3ccccc3)nn2C)cc1.
What is the InChIKey of [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate?
The InChIKey is LMSPXAYQWOLEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-17-8-14-21(15-9-17)33(30,31)24-22(16-32-25(29)19-10-12-20(26)13-11-19)23(27-28(24)2)18-6-4-3-5-7-18/h3-15H,16H2,1-2H3.
What are the key properties of [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate?
[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 4-chlorobenzoate has a molecular weight of 480.97 g/mol, XLogP of 5.24, 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 4-chlorobenzoate is sourced from PubChem (CID 3782056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).