3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one

C23H17ClN4O2S3 — CID 135334210

About 3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one

3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one (PubChem CID 135334210) has the molecular formula C23H17ClN4O2S3 and a molecular weight of 513.07 g/mol. Its IUPAC name is 3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one
• PubChem CID: 135334210
• Molecular Formula: C23H17ClN4O2S3
• Molecular Weight: 513.07 g/mol
• Exact Mass: 512.02
• IUPAC Name: 3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one
• SMILES: Nn1nc(-c2cccn(Cc3cccs3)c2=O)c(C(=O)c2cccs2)c1Cc1ccc(Cl)s1
• InChI: InChI=1S/C23H17ClN4O2S3/c24-19-8-7-14(33-19)12-17-20(22(29)18-6-3-11-32-18)21(26-28(17)25)16-5-1-9-27(23(16)30)13-15-4-2-10-31-15/h1-11H,12-13,25H2
• InChIKey: OUUYDXAJJZZPFI-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 82.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.07
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one?

The IUPAC name of 3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one (CID 135334210) is 3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one.

What is the SMILES notation for 3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one?

The canonical SMILES for 3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one is Nn1nc(-c2cccn(Cc3cccs3)c2=O)c(C(=O)c2cccs2)c1Cc1ccc(Cl)s1.

What is the InChIKey of 3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one?

The InChIKey is OUUYDXAJJZZPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2S3/c24-19-8-7-14(33-19)12-17-20(22(29)18-6-3-11-32-18)21(26-28(17)25)16-5-1-9-27(23(16)30)13-15-4-2-10-31-15/h1-11H,12-13,25H2.

What are the key properties of 3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one?

3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one has a molecular weight of 513.07 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-amino-5-[(5-chlorothiophen-2-yl)methyl]-4-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 135334210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).