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

C19H19F3N4O — CID 137026534

IUPAC2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one
SMILESCCCC(c1ccc(C(F)(F)F)cc1)n1cc(-c2cc(=O)[nH]c(C)n2)cn1
InChIInChI=1S/C19H19F3N4O/c1-3-4-17(13-5-7-15(8-6-13)19(20,21)22)26-11-14(10-23-26)16-9-18(27)25-12(2)24-16/h5-11,17H,3-4H2,1-2H3,(H,24,25,27)
InChIKeyCXUDBZQBHALBQW-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.35
Rot. Bonds5

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

2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one (PubChem CID 137026534) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one
PubChem CID137026534
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one
SMILESCCCC(c1ccc(C(F)(F)F)cc1)n1cc(-c2cc(=O)[nH]c(C)n2)cn1
InChIInChI=1S/C19H19F3N4O/c1-3-4-17(13-5-7-15(8-6-13)19(20,21)22)26-11-14(10-23-26)16-9-18(27)25-12(2)24-16/h5-11,17H,3-4H2,1-2H3,(H,24,25,27)
InChIKeyCXUDBZQBHALBQW-UHFFFAOYSA-N
XLogP4.35
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylpyrazol-3-yl)-6-oxo-N-(2-phenylpropan-2-yl)-1H-pyrimidine-5-carboxamide
CID 44231438
3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 135520024
4-(4-Methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile
CID 122362842
1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136969913
US10829487, Example I-172
CID 138751149
US9763922, Example 22
CID 138805945
US9763922, Example 26
CID 138805947
6-(2,6-Difluorophenyl)-1-(2-methylpropyl)-3-(1H-pyrazol-1-yl)-2(1H)-pyrazinone
CID 57432940
5-Methyl-6-(2,6-difluorophenyl)-1-(2-methylpropyl)-3-(1H-pyrazol-1-yl)-2(1H)-pyrazinone
CID 69069202
4-(4-Methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362845
2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one
CID 137129920
US10617680, Example 42
CID 135355412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one (CID 137026534) is 2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one is CCCC(c1ccc(C(F)(F)F)cc1)n1cc(-c2cc(=O)[nH]c(C)n2)cn1.
What is the InChIKey of 2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one?
The InChIKey is CXUDBZQBHALBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O/c1-3-4-17(13-5-7-15(8-6-13)19(20,21)22)26-11-14(10-23-26)16-9-18(27)25-12(2)24-16/h5-11,17H,3-4H2,1-2H3,(H,24,25,27).
What are the key properties of 2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one?
2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one has a molecular weight of 376.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[1-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137026534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).