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

C16H13F3N4O — CID 137026528

IUPAC2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-n2cc(Cc3ccc(C(F)(F)F)cc3)cn2)cc(=O)[nH]1
InChIInChI=1S/C16H13F3N4O/c1-10-21-14(7-15(24)22-10)23-9-12(8-20-23)6-11-2-4-13(5-3-11)16(17,18)19/h2-5,7-9H,6H2,1H3,(H,21,22,24)
InChIKeyZPYAJBGZLNMSBN-UHFFFAOYSA-N
MW334.30 g/mol
LogP2.87
Rot. Bonds3

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

2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one (PubChem CID 137026528) has the molecular formula C16H13F3N4O and a molecular weight of 334.30 g/mol. Its IUPAC name is 2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one
PubChem CID137026528
Molecular FormulaC16H13F3N4O
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Name2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-n2cc(Cc3ccc(C(F)(F)F)cc3)cn2)cc(=O)[nH]1
InChIInChI=1S/C16H13F3N4O/c1-10-21-14(7-15(24)22-10)23-9-12(8-20-23)6-11-2-4-13(5-3-11)16(17,18)19/h2-5,7-9H,6H2,1H3,(H,21,22,24)
InChIKeyZPYAJBGZLNMSBN-UHFFFAOYSA-N
XLogP2.87
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.87
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-[(1S)-1-phenylethyl]-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231560
6-oxo-N-[(1R)-1-phenylethyl]-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231673
N-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231792
N-[(1R)-1-(4-fluorophenyl)ethyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231793
7-hydroxy-3-(4-methylphenyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 136056609
4-phenyl-2-pyrazol-1-yl-1H-pyrimidin-6-one
CID 162667916
5-Fluoro-2-[(2-methylpyrazol-3-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 172459903
Sdccgsbi-0114462.P001
CID 136037691
5-methyl-2-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)pyrimidin-4(3
CID 136030061
5-fluoro-4-methyl-2-[4-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-1H-pyrimidin-6-one
CID 136068295
5-methyl-2-(4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 136187847

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one (CID 137026528) is 2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one is Cc1nc(-n2cc(Cc3ccc(C(F)(F)F)cc3)cn2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The InChIKey is ZPYAJBGZLNMSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O/c1-10-21-14(7-15(24)22-10)23-9-12(8-20-23)6-11-2-4-13(5-3-11)16(17,18)19/h2-5,7-9H,6H2,1H3,(H,21,22,24).
What are the key properties of 2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one has a molecular weight of 334.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137026528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).