N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide

C19H18Cl3N5O3S — CID 1048539

About N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide

N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide (PubChem CID 1048539) has the molecular formula C19H18Cl3N5O3S and a molecular weight of 502.81 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide
• PubChem CID: 1048539
• Molecular Formula: C19H18Cl3N5O3S
• Molecular Weight: 502.81 g/mol
• Exact Mass: 501.02
• IUPAC Name: N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide
• SMILES: Cc1c(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C19H18Cl3N5O3S/c1-11-14(16(29)27(26(11)2)12-7-4-3-5-8-12)23-18(31)25-17(19(20,21)22)24-15(28)13-9-6-10-30-13/h3-10,17H,1-2H3,(H,24,28)(H2,23,25,31)/t17-/m1/s1
• InChIKey: QPKJDLNVFMAUGV-QGZVFWFLSA-N
• XLogP: 3.49
• TPSA: 93.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.81
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide?

The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide (CID 1048539) is N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide.

What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide?

The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide is Cc1c(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide?

The InChIKey is QPKJDLNVFMAUGV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18Cl3N5O3S/c1-11-14(16(29)27(26(11)2)12-7-4-3-5-8-12)23-18(31)25-17(19(20,21)22)24-15(28)13-9-6-10-30-13/h3-10,17H,1-2H3,(H,24,28)(H2,23,25,31)/t17-/m1/s1.

What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide?

N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide has a molecular weight of 502.81 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 1048539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).