3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide

C17H19N3OS — CID 175940303

IUPAC3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)N(c2ccn[nH]2)C2CCSC2)cc1
InChIInChI=1S/C17H19N3OS/c1-13-2-4-14(5-3-13)6-7-17(21)20(15-9-11-22-12-15)16-8-10-18-19-16/h2-8,10,15H,9,11-12H2,1H3,(H,18,19)
InChIKeyJVZHTYMQFIAWOS-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.27
Rot. Bonds4

About 3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide

3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide (PubChem CID 175940303) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide
PubChem CID175940303
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)N(c2ccn[nH]2)C2CCSC2)cc1
InChIInChI=1S/C17H19N3OS/c1-13-2-4-14(5-3-13)6-7-17(21)20(15-9-11-22-12-15)16-8-10-18-19-16/h2-8,10,15H,9,11-12H2,1H3,(H,18,19)
InChIKeyJVZHTYMQFIAWOS-UHFFFAOYSA-N
XLogP3.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide?
The IUPAC name of 3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide (CID 175940303) is 3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide?
The canonical SMILES for 3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide is Cc1ccc(C=CC(=O)N(c2ccn[nH]2)C2CCSC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide?
The InChIKey is JVZHTYMQFIAWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-13-2-4-14(5-3-13)6-7-17(21)20(15-9-11-22-12-15)16-8-10-18-19-16/h2-8,10,15H,9,11-12H2,1H3,(H,18,19).
What are the key properties of 3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide?
3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide has a molecular weight of 313.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 175940303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).