3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine

C22H17Cl2N3O2S — CID 54227856

IUPAC3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c(N)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17Cl2N3O2S/c1-30(28,29)19-12-10-18(11-13-19)27-22(15-4-8-17(24)9-5-15)20(25)21(26-27)14-2-6-16(23)7-3-14/h2-13H,25H2,1H3
InChIKeyQHCXPZKWCAMUKF-UHFFFAOYSA-N
MW458.37 g/mol
LogP5.50
Rot. Bonds4

About 3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine

3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine (PubChem CID 54227856) has the molecular formula C22H17Cl2N3O2S and a molecular weight of 458.37 g/mol. Its IUPAC name is 3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine.

Molecular Properties

Compound Name3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine
PubChem CID54227856
Molecular FormulaC22H17Cl2N3O2S
Molecular Weight458.37 g/mol
Exact Mass457.04
IUPAC Name3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c(N)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17Cl2N3O2S/c1-30(28,29)19-12-10-18(11-13-19)27-22(15-4-8-17(24)9-5-15)20(25)21(26-27)14-2-6-16(23)7-3-14/h2-13H,25H2,1H3
InChIKeyQHCXPZKWCAMUKF-UHFFFAOYSA-N
XLogP5.50
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine?
The IUPAC name of 3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine (CID 54227856) is 3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine.
What is the SMILES notation for 3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine?
The canonical SMILES for 3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine is CS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c(N)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine?
The InChIKey is QHCXPZKWCAMUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2S/c1-30(28,29)19-12-10-18(11-13-19)27-22(15-4-8-17(24)9-5-15)20(25)21(26-27)14-2-6-16(23)7-3-14/h2-13H,25H2,1H3.
What are the key properties of 3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine?
3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine has a molecular weight of 458.37 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine is sourced from PubChem (CID 54227856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).