2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one

C22H17F3N4O — CID 137026518

IUPAC2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCC(c1ccc(C(F)(F)F)cc1)c1cnn(-c2cc(=O)[nH]c(-c3ccccc3)n2)c1
InChIInChI=1S/C22H17F3N4O/c1-14(15-7-9-18(10-8-15)22(23,24)25)17-12-26-29(13-17)19-11-20(30)28-21(27-19)16-5-3-2-4-6-16/h2-14H,1H3,(H,27,28,30)
InChIKeyKPYGDBXGPCBVKZ-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.79
Rot. Bonds4

About 2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one

2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one (PubChem CID 137026518) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one
PubChem CID137026518
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCC(c1ccc(C(F)(F)F)cc1)c1cnn(-c2cc(=O)[nH]c(-c3ccccc3)n2)c1
InChIInChI=1S/C22H17F3N4O/c1-14(15-7-9-18(10-8-15)22(23,24)25)17-12-26-29(13-17)19-11-20(30)28-21(27-19)16-5-3-2-4-6-16/h2-14H,1H3,(H,27,28,30)
InChIKeyKPYGDBXGPCBVKZ-UHFFFAOYSA-N
XLogP4.79
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-N-(1-methyl-1-phenylethyl)-2-(1H-pyrazol-1-yl)pyrimidine-5-carboxamide
CID 44230798
6-oxo-N-[(4-phenylphenyl)methyl]-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231439
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 118560592
7,7-Dimethyl-N-{1-methyl-1-[4-(trifluoromethyl)phenyl]ethyl}-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030614
N-{1-Ethyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059340
7,7-Dimethyl-5-phenyl-N-{1-propyl-1-[4-(trifluoromethyl)phenyl]-butyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059341
N-{1-Butyl-1-[4-(trifluoromethyl)phenyl]pentyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059342
N-{1-Isopropyl-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059343
2-(3-(dimethylamino)-4-phenyl-1H-pyrazol-1-yl)-N-(4-(trifluoromethyl)benzyl)acetamide
CID 52906020
Sdccgsbi-0114462.P001
CID 136037691
2-(3-(dimethylamino)-4-phenyl-1H-pyrazol-1-yl)-N-(3-(trifluoromethyl)benzyl)acetamide
CID 49661728
2-(3-(dimethylamino)-4-(p-tolyl)-1H-pyrazol-1-yl)-N-(4-fluorobenzyl)acetamide
CID 52906023

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one (CID 137026518) is 2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one is CC(c1ccc(C(F)(F)F)cc1)c1cnn(-c2cc(=O)[nH]c(-c3ccccc3)n2)c1.
What is the InChIKey of 2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The InChIKey is KPYGDBXGPCBVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c1-14(15-7-9-18(10-8-15)22(23,24)25)17-12-26-29(13-17)19-11-20(30)28-21(27-19)16-5-3-2-4-6-16/h2-14H,1H3,(H,27,28,30).
What are the key properties of 2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one has a molecular weight of 410.40 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137026518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).