3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one

C16H13N3OS — CID 71870870

IUPAC3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one
SMILESCc1ncsc1C=CC(=O)c1ccccc1-n1cccn1
InChIInChI=1S/C16H13N3OS/c1-12-16(21-11-17-12)8-7-15(20)13-5-2-3-6-14(13)19-10-4-9-18-19/h2-11H,1H3
InChIKeyGYOJJKBOKLYGPS-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.53
Rot. Bonds4

About 3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one

3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one (PubChem CID 71870870) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one
PubChem CID71870870
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one
SMILESCc1ncsc1C=CC(=O)c1ccccc1-n1cccn1
InChIInChI=1S/C16H13N3OS/c1-12-16(21-11-17-12)8-7-15(20)13-5-2-3-6-14(13)19-10-4-9-18-19/h2-11H,1H3
InChIKeyGYOJJKBOKLYGPS-UHFFFAOYSA-N
XLogP3.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one (CID 71870870) is 3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one is Cc1ncsc1C=CC(=O)c1ccccc1-n1cccn1.
What is the InChIKey of 3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is GYOJJKBOKLYGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-12-16(21-11-17-12)8-7-15(20)13-5-2-3-6-14(13)19-10-4-9-18-19/h2-11H,1H3.
What are the key properties of 3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one?
3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 295.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 71870870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).