2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one

C15H17F3N6O2 — CID 154853932

IUPAC2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(C(=O)c3cn(C)nc3C(F)F)CC2)[nH]c(=O)c1F
InChIInChI=1S/C15H17F3N6O2/c1-8-10(16)13(25)20-15(19-8)24-5-3-23(4-6-24)14(26)9-7-22(2)21-11(9)12(17)18/h7,12H,3-6H2,1-2H3,(H,19,20,25)
InChIKeyYMBYHGWHFGYTMZ-UHFFFAOYSA-N
MW370.34 g/mol
LogP0.85
Rot. Bonds3

About 2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one

2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one (PubChem CID 154853932) has the molecular formula C15H17F3N6O2 and a molecular weight of 370.34 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
PubChem CID154853932
Molecular FormulaC15H17F3N6O2
Molecular Weight370.34 g/mol
Exact Mass370.14
IUPAC Name2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(C(=O)c3cn(C)nc3C(F)F)CC2)[nH]c(=O)c1F
InChIInChI=1S/C15H17F3N6O2/c1-8-10(16)13(25)20-15(19-8)24-5-3-23(4-6-24)14(26)9-7-22(2)21-11(9)12(17)18/h7,12H,3-6H2,1-2H3,(H,19,20,25)
InChIKeyYMBYHGWHFGYTMZ-UHFFFAOYSA-N
XLogP0.85
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(difluoromethyl)-1-methylpyrazol-4-yl]-[4-methyl-4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 146534932
3-[2-[4-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 154854112
5-fluoro-4-methyl-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 154853631
[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
CID 131680204
2-[4-(furan-2-carbonyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135448588
[4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
CID 171328772
(4,4-difluoropiperidin-1-yl)-(1-methyl-3-propan-2-ylpyrazol-4-yl)methanone
CID 176856787
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135532108
3-(difluoromethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 167378519
3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide
CID 162250652
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
CID 86949207
3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
CID 88925294

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one (CID 154853932) is 2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one is Cc1nc(N2CCN(C(=O)c3cn(C)nc3C(F)F)CC2)[nH]c(=O)c1F.
What is the InChIKey of 2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The InChIKey is YMBYHGWHFGYTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O2/c1-8-10(16)13(25)20-15(19-8)24-5-3-23(4-6-24)14(26)9-7-22(2)21-11(9)12(17)18/h7,12H,3-6H2,1-2H3,(H,19,20,25).
What are the key properties of 2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one has a molecular weight of 370.34 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 154853932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).