N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide

C24H23Cl2N5O3S — CID 175077762

About N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide (PubChem CID 175077762) has the molecular formula C24H23Cl2N5O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
• PubChem CID: 175077762
• Molecular Formula: C24H23Cl2N5O3S
• Molecular Weight: 532.45 g/mol
• Exact Mass: 531.09
• IUPAC Name: N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
• SMILES: CCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(OC2CC(=S)C2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H23Cl2N5O3S/c1-3-6-28-23(32)17-9-14(25)8-13(2)21(17)29-24(33)19-12-20(34-15-10-16(35)11-15)30-31(19)22-18(26)5-4-7-27-22/h4-5,7-9,12,15H,3,6,10-11H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: VLBCGKZHWGRIHS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide (CID 175077762) is N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide is CCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(OC2CC(=S)C2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide?

The InChIKey is VLBCGKZHWGRIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O3S/c1-3-6-28-23(32)17-9-14(25)8-13(2)21(17)29-24(33)19-12-20(34-15-10-16(35)11-15)30-31(19)22-18(26)5-4-7-27-22/h4-5,7-9,12,15H,3,6,10-11H2,1-2H3,(H,28,32)(H,29,33).

What are the key properties of N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide?

N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide has a molecular weight of 532.45 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide is sourced from PubChem (CID 175077762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).