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

C14H16N2OS — CID 61385154

IUPAC4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one
SMILESCn1cc(SCCCC(=O)c2ccccc2)cn1
InChIInChI=1S/C14H16N2OS/c1-16-11-13(10-15-16)18-9-5-8-14(17)12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyZMNROFCQJYUKQY-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.18
Rot. Bonds6

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

4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one (PubChem CID 61385154) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one
PubChem CID61385154
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one
SMILESCn1cc(SCCCC(=O)c2ccccc2)cn1
InChIInChI=1S/C14H16N2OS/c1-16-11-13(10-15-16)18-9-5-8-14(17)12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyZMNROFCQJYUKQY-UHFFFAOYSA-N
XLogP3.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one?
The IUPAC name of 4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one (CID 61385154) is 4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one is Cn1cc(SCCCC(=O)c2ccccc2)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one?
The InChIKey is ZMNROFCQJYUKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-16-11-13(10-15-16)18-9-5-8-14(17)12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one?
4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one has a molecular weight of 260.36 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one is sourced from PubChem (CID 61385154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).