N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

C27H21F2N5O3 — CID 59463242

IUPACN-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(=O)n(Cc2ccc(F)c(F)c2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C27H21F2N5O3/c28-21-9-7-17(12-22(21)29)15-33-16-19(8-10-26(33)36)31-27(37)34-24(20-5-1-2-6-25(20)35)13-23(32-34)18-4-3-11-30-14-18/h1-12,14,16,24,35H,13,15H2,(H,31,37)
InChIKeyWPIZFNKKYIDECW-UHFFFAOYSA-N
MW501.49 g/mol
LogP4.66
Rot. Bonds5

About N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463242) has the molecular formula C27H21F2N5O3 and a molecular weight of 501.49 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID59463242
Molecular FormulaC27H21F2N5O3
Molecular Weight501.49 g/mol
Exact Mass501.16
IUPAC NameN-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(=O)n(Cc2ccc(F)c(F)c2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C27H21F2N5O3/c28-21-9-7-17(12-22(21)29)15-33-16-19(8-10-26(33)36)31-27(37)34-24(20-5-1-2-6-25(20)35)13-23(32-34)18-4-3-11-30-14-18/h1-12,14,16,24,35H,13,15H2,(H,31,37)
InChIKeyWPIZFNKKYIDECW-UHFFFAOYSA-N
XLogP4.66
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463242) is N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(=O)n(Cc2ccc(F)c(F)c2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is WPIZFNKKYIDECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3/c28-21-9-7-17(12-22(21)29)15-33-16-19(8-10-26(33)36)31-27(37)34-24(20-5-1-2-6-25(20)35)13-23(32-34)18-4-3-11-30-14-18/h1-12,14,16,24,35H,13,15H2,(H,31,37).
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 501.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).