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

C28H22F3N5O3 — CID 59463151

IUPAC3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C28H22F3N5O3/c29-28(30,31)20-7-3-5-18(13-20)16-35-17-21(10-11-26(35)38)33-27(39)36-24(22-8-1-2-9-25(22)37)14-23(34-36)19-6-4-12-32-15-19/h1-13,15,17,24,37H,14,16H2,(H,33,39)
InChIKeyVBFGPHROXKUZND-UHFFFAOYSA-N
MW533.51 g/mol
LogP5.40
Rot. Bonds5

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

3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463151) has the molecular formula C28H22F3N5O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID59463151
Molecular FormulaC28H22F3N5O3
Molecular Weight533.51 g/mol
Exact Mass533.17
IUPAC Name3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C28H22F3N5O3/c29-28(30,31)20-7-3-5-18(13-20)16-35-17-21(10-11-26(35)38)33-27(39)36-24(22-8-1-2-9-25(22)37)14-23(34-36)19-6-4-12-32-15-19/h1-13,15,17,24,37H,14,16H2,(H,33,39)
InChIKeyVBFGPHROXKUZND-UHFFFAOYSA-N
XLogP5.40
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.40
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 3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463151) is 3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is VBFGPHROXKUZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O3/c29-28(30,31)20-7-3-5-18(13-20)16-35-17-21(10-11-26(35)38)33-27(39)36-24(22-8-1-2-9-25(22)37)14-23(34-36)19-6-4-12-32-15-19/h1-13,15,17,24,37H,14,16H2,(H,33,39).
What are the key properties of 3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 533.51 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).