1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole

C31H27ClN2O3S — CID 19355419

IUPAC1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2nn(Cc3ccccc3)c(COCc3ccccc3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H27ClN2O3S/c1-38(35,36)28-18-14-26(15-19-28)31-30(25-12-16-27(32)17-13-25)29(22-37-21-24-10-6-3-7-11-24)34(33-31)20-23-8-4-2-5-9-23/h2-19H,20-22H2,1H3
InChIKeyDKIXWPONRRJNFA-UHFFFAOYSA-N
MW543.09 g/mol
LogP7.04
Rot. Bonds9

About 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole

1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole (PubChem CID 19355419) has the molecular formula C31H27ClN2O3S and a molecular weight of 543.09 g/mol. Its IUPAC name is 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole
PubChem CID19355419
Molecular FormulaC31H27ClN2O3S
Molecular Weight543.09 g/mol
Exact Mass542.14
IUPAC Name1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2nn(Cc3ccccc3)c(COCc3ccccc3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H27ClN2O3S/c1-38(35,36)28-18-14-26(15-19-28)31-30(25-12-16-27(32)17-13-25)29(22-37-21-24-10-6-3-7-11-24)34(33-31)20-23-8-4-2-5-9-23/h2-19H,20-22H2,1H3
InChIKeyDKIXWPONRRJNFA-UHFFFAOYSA-N
XLogP7.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.09
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole?
The IUPAC name of 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole (CID 19355419) is 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole.
What is the SMILES notation for 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole?
The canonical SMILES for 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole is CS(=O)(=O)c1ccc(-c2nn(Cc3ccccc3)c(COCc3ccccc3)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole?
The InChIKey is DKIXWPONRRJNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O3S/c1-38(35,36)28-18-14-26(15-19-28)31-30(25-12-16-27(32)17-13-25)29(22-37-21-24-10-6-3-7-11-24)34(33-31)20-23-8-4-2-5-9-23/h2-19H,20-22H2,1H3.
What are the key properties of 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole?
1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole has a molecular weight of 543.09 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole is sourced from PubChem (CID 19355419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).