[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate

C23H17ClN2O4S — CID 4599047

IUPAC[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccccc2Cl)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17ClN2O4S/c1-16-21(31(28,29)18-12-6-3-7-13-18)22(26(25-16)17-10-4-2-5-11-17)30-23(27)19-14-8-9-15-20(19)24/h2-15H,1H3
InChIKeyHQMQVNIYJTVWDS-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.89
Rot. Bonds5

About [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate (PubChem CID 4599047) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate
PubChem CID4599047
Molecular FormulaC23H17ClN2O4S
Molecular Weight452.92 g/mol
Exact Mass452.06
IUPAC Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccccc2Cl)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17ClN2O4S/c1-16-21(31(28,29)18-12-6-3-7-13-18)22(26(25-16)17-10-4-2-5-11-17)30-23(27)19-14-8-9-15-20(19)24/h2-15H,1H3
InChIKeyHQMQVNIYJTVWDS-UHFFFAOYSA-N
XLogP4.89
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate?
The IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate (CID 4599047) is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate.
What is the SMILES notation for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate?
The canonical SMILES for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccccc2Cl)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate?
The InChIKey is HQMQVNIYJTVWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O4S/c1-16-21(31(28,29)18-12-6-3-7-13-18)22(26(25-16)17-10-4-2-5-11-17)30-23(27)19-14-8-9-15-20(19)24/h2-15H,1H3.
What are the key properties of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate?
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate has a molecular weight of 452.92 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate is sourced from PubChem (CID 4599047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).