N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide

C22H21Cl2N5O5S — CID 137146831

About N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide

N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide (PubChem CID 137146831) has the molecular formula C22H21Cl2N5O5S and a molecular weight of 538.41 g/mol. Its IUPAC name is N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide
• PubChem CID: 137146831
• Molecular Formula: C22H21Cl2N5O5S
• Molecular Weight: 538.41 g/mol
• Exact Mass: 537.06
• IUPAC Name: N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide
• SMILES: C/C(=N/NC(=O)c1ccc(C(=O)N2CC(O)C(O)C2)s1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O
• InChI: InChI=1S/C22H21Cl2N5O5S/c1-10(19-11(2)27-29(22(19)34)12-3-4-13(23)14(24)7-12)25-26-20(32)17-5-6-18(35-17)21(33)28-8-15(30)16(31)9-28/h3-7,15-16,27,30-31H,8-9H2,1-2H3,(H,26,32)/b25-10-
• InChIKey: BYHWSZSLAMOSRZ-MRUKODCESA-N
• XLogP: 2.17
• TPSA: 140.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.41
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide?

The IUPAC name of N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide (CID 137146831) is N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide is C/C(=N/NC(=O)c1ccc(C(=O)N2CC(O)C(O)C2)s1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O.

What is the InChIKey of N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide?

The InChIKey is BYHWSZSLAMOSRZ-MRUKODCESA-N. The full InChI is InChI=1S/C22H21Cl2N5O5S/c1-10(19-11(2)27-29(22(19)34)12-3-4-13(23)14(24)7-12)25-26-20(32)17-5-6-18(35-17)21(33)28-8-15(30)16(31)9-28/h3-7,15-16,27,30-31H,8-9H2,1-2H3,(H,26,32)/b25-10-.

What are the key properties of N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide?

N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide has a molecular weight of 538.41 g/mol, XLogP of 2.17, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide is sourced from PubChem (CID 137146831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).