3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

C18H14N6O2S — CID 91771220

About 3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 91771220) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 91771220
• Molecular Formula: C18H14N6O2S
• Molecular Weight: 378.42 g/mol
• Exact Mass: 378.09
• IUPAC Name: 3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• SMILES: O=C(NCc1csc(-c2ncccn2)n1)c1cc(=O)n(-c2ccccc2)[nH]1
• InChI: InChI=1S/C18H14N6O2S/c25-15-9-14(23-24(15)13-5-2-1-3-6-13)17(26)21-10-12-11-27-18(22-12)16-19-7-4-8-20-16/h1-9,11,23H,10H2,(H,21,26)
• InChIKey: PXPLNXMOHQXFLU-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.42
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide (CID 91771220) is 3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide is O=C(NCc1csc(-c2ncccn2)n1)c1cc(=O)n(-c2ccccc2)[nH]1.

What is the InChIKey of 3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?

The InChIKey is PXPLNXMOHQXFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S/c25-15-9-14(23-24(15)13-5-2-1-3-6-13)17(26)21-10-12-11-27-18(22-12)16-19-7-4-8-20-16/h1-9,11,23H,10H2,(H,21,26).

What are the key properties of 3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?

3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 378.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91771220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).