2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

C32H29N5O2S — CID 19808404

About 2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 19808404) has the molecular formula C32H29N5O2S and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
• PubChem CID: 19808404
• Molecular Formula: C32H29N5O2S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.20
• IUPAC Name: 2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
• SMILES: N#CC(C(=O)NCc1ccccc1CN1CCCC1)C(=O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2
• InChI: InChI=1S/C32H29N5O2S/c33-18-26(32(39)34-19-22-10-4-5-11-23(22)20-36-16-8-9-17-36)31(38)29-27-21-40-28-15-7-6-14-25(28)30(27)37(35-29)24-12-2-1-3-13-24/h1-7,10-15,26H,8-9,16-17,19-21H2,(H,34,39)
• InChIKey: UUOCQJSBGBPZDF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?

The IUPAC name of 2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 19808404) is 2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?

The canonical SMILES for 2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is N#CC(C(=O)NCc1ccccc1CN1CCCC1)C(=O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2.

What is the InChIKey of 2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?

The InChIKey is UUOCQJSBGBPZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2S/c33-18-26(32(39)34-19-22-10-4-5-11-23(22)20-36-16-8-9-17-36)31(38)29-27-21-40-28-15-7-6-14-25(28)30(27)37(35-29)24-12-2-1-3-13-24/h1-7,10-15,26H,8-9,16-17,19-21H2,(H,34,39).

What are the key properties of 2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?

2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 547.68 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 19808404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).