(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone

C19H18N2OS — CID 703424

IUPAC(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(C)c(Sc3ccccc3)c2C)cc1
InChIInChI=1S/C19H18N2OS/c1-13-9-11-16(12-10-13)19(22)21-15(3)18(14(2)20-21)23-17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKeyMBZANUGTABSLOI-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.65
Rot. Bonds3

About (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone

(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone (PubChem CID 703424) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone
PubChem CID703424
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(C)c(Sc3ccccc3)c2C)cc1
InChIInChI=1S/C19H18N2OS/c1-13-9-11-16(12-10-13)19(22)21-15(3)18(14(2)20-21)23-17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKeyMBZANUGTABSLOI-UHFFFAOYSA-N
XLogP4.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone?
The IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone (CID 703424) is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2nc(C)c(Sc3ccccc3)c2C)cc1.
What is the InChIKey of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone?
The InChIKey is MBZANUGTABSLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-13-9-11-16(12-10-13)19(22)21-15(3)18(14(2)20-21)23-17-7-5-4-6-8-17/h4-12H,1-3H3.
What are the key properties of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone?
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone has a molecular weight of 322.43 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 703424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).