4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole

C16H13ClN2S — CID 746392

IUPAC4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole
SMILESCc1[nH]nc(-c2ccccc2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2S/c1-11-16(20-14-9-7-13(17)8-10-14)15(19-18-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19)
InChIKeyRYCPBVZPROEGIM-UHFFFAOYSA-N
MW300.81 g/mol
LogP5.19
Rot. Bonds3

About 4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole

4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole (PubChem CID 746392) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole
PubChem CID746392
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole
SMILESCc1[nH]nc(-c2ccccc2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2S/c1-11-16(20-14-9-7-13(17)8-10-14)15(19-18-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19)
InChIKeyRYCPBVZPROEGIM-UHFFFAOYSA-N
XLogP5.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.81
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole (CID 746392) is 4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole is Cc1[nH]nc(-c2ccccc2)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole?
The InChIKey is RYCPBVZPROEGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c1-11-16(20-14-9-7-13(17)8-10-14)15(19-18-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole?
4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole has a molecular weight of 300.81 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole is sourced from PubChem (CID 746392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).