2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H19N5OS — CID 135944003

About 2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944003) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135944003
• Molecular Formula: C21H19N5OS
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.13
• IUPAC Name: 2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1cn[nH]c1-c1cccs1)CC2
• InChI: InChI=1S/C21H19N5OS/c27-21-16-13-26(12-15-11-22-25-19(15)18-7-4-10-28-18)9-8-17(16)23-20(24-21)14-5-2-1-3-6-14/h1-7,10-11H,8-9,12-13H2,(H,22,25)(H,23,24,27)
• InChIKey: ZRQWFMMPXXGSLG-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944003) is 2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1cn[nH]c1-c1cccs1)CC2.

What is the InChIKey of 2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is ZRQWFMMPXXGSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c27-21-16-13-26(12-15-11-22-25-19(15)18-7-4-10-28-18)9-8-17(16)23-20(24-21)14-5-2-1-3-6-14/h1-7,10-11H,8-9,12-13H2,(H,22,25)(H,23,24,27).

What are the key properties of 2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 389.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).