5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide

C26H21Cl2N5O4 — CID 126963049

About 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide

5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963049) has the molecular formula C26H21Cl2N5O4 and a molecular weight of 538.39 g/mol. Its IUPAC name is 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126963049
• Molecular Formula: C26H21Cl2N5O4
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.10
• IUPAC Name: 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide
• SMILES: O=C(N[C@@H]1COC[C@H]1O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C26H21Cl2N5O4/c27-18-11-19(28)17(10-16(18)20-8-4-5-9-29-20)25(35)31-24-12-21(26(36)30-22-13-37-14-23(22)34)32-33(24)15-6-2-1-3-7-15/h1-12,22-23,34H,13-14H2,(H,30,36)(H,31,35)/t22-,23-/m1/s1
• InChIKey: UFTQWQVOZWPVKL-DHIUTWEWSA-N
• XLogP: 3.98
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide (CID 126963049) is 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide is O=C(N[C@@H]1COC[C@H]1O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1.

What is the InChIKey of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide?

The InChIKey is UFTQWQVOZWPVKL-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H21Cl2N5O4/c27-18-11-19(28)17(10-16(18)20-8-4-5-9-29-20)25(35)31-24-12-21(26(36)30-22-13-37-14-23(22)34)32-33(24)15-6-2-1-3-7-15/h1-12,22-23,34H,13-14H2,(H,30,36)(H,31,35)/t22-,23-/m1/s1.

What are the key properties of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide?

5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 538.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).