5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole

C17H15ClN2S — CID 3446421

IUPAC5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole
SMILESCn1nc(-c2ccccc2)c(CSc2ccccc2)c1Cl
InChIInChI=1S/C17H15ClN2S/c1-20-17(18)15(12-21-14-10-6-3-7-11-14)16(19-20)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyVKIHESOYFXFLGP-UHFFFAOYSA-N
MW314.84 g/mol
LogP5.03
Rot. Bonds4

About 5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole

5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole (PubChem CID 3446421) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole
PubChem CID3446421
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole
SMILESCn1nc(-c2ccccc2)c(CSc2ccccc2)c1Cl
InChIInChI=1S/C17H15ClN2S/c1-20-17(18)15(12-21-14-10-6-3-7-11-14)16(19-20)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyVKIHESOYFXFLGP-UHFFFAOYSA-N
XLogP5.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.84
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole?
The IUPAC name of 5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole (CID 3446421) is 5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole.
What is the SMILES notation for 5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole?
The canonical SMILES for 5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole is Cn1nc(-c2ccccc2)c(CSc2ccccc2)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole?
The InChIKey is VKIHESOYFXFLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c1-20-17(18)15(12-21-14-10-6-3-7-11-14)16(19-20)13-8-4-2-5-9-13/h2-11H,12H2,1H3.
What are the key properties of 5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole?
5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole has a molecular weight of 314.84 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-phenyl-4-(phenylsulfanylmethyl)pyrazole is sourced from PubChem (CID 3446421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).