N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide

C23H14BrCl2N5O3S — CID 175077715

About N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide

N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide (PubChem CID 175077715) has the molecular formula C23H14BrCl2N5O3S and a molecular weight of 591.27 g/mol. Its IUPAC name is N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
• PubChem CID: 175077715
• Molecular Formula: C23H14BrCl2N5O3S
• Molecular Weight: 591.27 g/mol
• Exact Mass: 588.94
• IUPAC Name: N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
• SMILES: C#CCNC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H14BrCl2N5O3S/c1-2-6-28-22(32)15-9-13(25)10-16(24)20(15)29-23(33)18-11-19(34-14-5-8-35-12-14)30-31(18)21-17(26)4-3-7-27-21/h1,3-5,7-12H,6H2,(H,28,32)(H,29,33)
• InChIKey: RLAYKGFNMZVNQS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.27
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?

The IUPAC name of N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide (CID 175077715) is N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide.

What is the SMILES notation for N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?

The canonical SMILES for N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide is C#CCNC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?

The InChIKey is RLAYKGFNMZVNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrCl2N5O3S/c1-2-6-28-22(32)15-9-13(25)10-16(24)20(15)29-23(33)18-11-19(34-14-5-8-35-12-14)30-31(18)21-17(26)4-3-7-27-21/h1,3-5,7-12H,6H2,(H,28,32)(H,29,33).

What are the key properties of N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?

N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide has a molecular weight of 591.27 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide is sourced from PubChem (CID 175077715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).