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

C29H21F6N5O3 — CID 59463146

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

N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463146) has the molecular formula C29H21F6N5O3 and a molecular weight of 601.51 g/mol. Its IUPAC name is N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 59463146
• Molecular Formula: C29H21F6N5O3
• Molecular Weight: 601.51 g/mol
• Exact Mass: 601.15
• IUPAC Name: N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
• SMILES: O=C(Nc1cccn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O)N1N=C(c2cccnc2)CC1c1ccccc1O
• InChI: InChI=1S/C29H21F6N5O3/c30-28(31,32)19-11-17(12-20(13-19)29(33,34)35)16-39-10-4-7-22(26(39)42)37-27(43)40-24(21-6-1-2-8-25(21)41)14-23(38-40)18-5-3-9-36-15-18/h1-13,15,24,41H,14,16H2,(H,37,43)
• InChIKey: GZGQBDJOWSLSKH-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 99.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.51
LogP ≤ 5	6.42
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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463146) is N-[1-[[3,5-bis(trifluoromethyl)phenyl]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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1cccn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O)N1N=C(c2cccnc2)CC1c1ccccc1O.

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

The InChIKey is GZGQBDJOWSLSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F6N5O3/c30-28(31,32)19-11-17(12-20(13-19)29(33,34)35)16-39-10-4-7-22(26(39)42)37-27(43)40-24(21-6-1-2-8-25(21)41)14-23(38-40)18-5-3-9-36-15-18/h1-13,15,24,41H,14,16H2,(H,37,43).

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

N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 601.51 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).