N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

C27H21Cl2N5O3 — CID 59463245

About N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463245) has the molecular formula C27H21Cl2N5O3 and a molecular weight of 534.40 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 59463245
• Molecular Formula: C27H21Cl2N5O3
• Molecular Weight: 534.40 g/mol
• Exact Mass: 533.10
• IUPAC Name: N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
• SMILES: O=C(Nc1cccn(Cc2ccc(Cl)cc2Cl)c1=O)N1N=C(c2cccnc2)CC1c1ccccc1O
• InChI: InChI=1S/C27H21Cl2N5O3/c28-19-10-9-18(21(29)13-19)16-33-12-4-7-22(26(33)36)31-27(37)34-24(20-6-1-2-8-25(20)35)14-23(32-34)17-5-3-11-30-15-17/h1-13,15,24,35H,14,16H2,(H,31,37)
• InChIKey: HFOFFCFTVDTNQN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 99.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463245) is N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1cccn(Cc2ccc(Cl)cc2Cl)c1=O)N1N=C(c2cccnc2)CC1c1ccccc1O.

What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?

The InChIKey is HFOFFCFTVDTNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5O3/c28-19-10-9-18(21(29)13-19)16-33-12-4-7-22(26(33)36)31-27(37)34-24(20-6-1-2-8-25(20)35)14-23(32-34)17-5-3-11-30-15-17/h1-13,15,24,35H,14,16H2,(H,31,37).

What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?

N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 534.40 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).