2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one

C14H16N2OS — CID 61385060

IUPAC2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one
SMILESCCC(Sc1cnn(C)c1)C(=O)c1ccccc1
InChIInChI=1S/C14H16N2OS/c1-3-13(18-12-9-15-16(2)10-12)14(17)11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3
InChIKeyIPDQZSGUYQACCX-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.17
Rot. Bonds5

About 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one

2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one (PubChem CID 61385060) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one
PubChem CID61385060
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one
SMILESCCC(Sc1cnn(C)c1)C(=O)c1ccccc1
InChIInChI=1S/C14H16N2OS/c1-3-13(18-12-9-15-16(2)10-12)14(17)11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3
InChIKeyIPDQZSGUYQACCX-UHFFFAOYSA-N
XLogP3.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one?
The IUPAC name of 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one (CID 61385060) is 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one is CCC(Sc1cnn(C)c1)C(=O)c1ccccc1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one?
The InChIKey is IPDQZSGUYQACCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-3-13(18-12-9-15-16(2)10-12)14(17)11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one?
2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one has a molecular weight of 260.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one is sourced from PubChem (CID 61385060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).