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

C17H15F3N4O2 — CID 137026532

IUPAC4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCOC(c1ccc(C(F)(F)F)cc1)c1cnn(-c2cc(=O)[nH]c(C)n2)c1
InChIInChI=1S/C17H15F3N4O2/c1-10-22-14(7-15(25)23-10)24-9-12(8-21-24)16(26-2)11-3-5-13(6-4-11)17(18,19)20/h3-9,16H,1-2H3,(H,22,23,25)
InChIKeyHMWJODCMJYAYBR-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.02
Rot. Bonds4

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

4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137026532) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137026532
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCOC(c1ccc(C(F)(F)F)cc1)c1cnn(-c2cc(=O)[nH]c(C)n2)c1
InChIInChI=1S/C17H15F3N4O2/c1-10-22-14(7-15(25)23-10)24-9-12(8-21-24)16(26-2)11-3-5-13(6-4-11)17(18,19)20/h3-9,16H,1-2H3,(H,22,23,25)
InChIKeyHMWJODCMJYAYBR-UHFFFAOYSA-N
XLogP3.02
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(1R)-1-methoxyethyl]phenyl]acetamide
CID 118560323
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(1-methoxyethyl)phenyl]acetamide
CID 118560536
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(1S)-1-methoxyethyl]phenyl]acetamide
CID 118560547
2-methyl-4-[4-[(2R)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026498
2-methyl-4-[4-[2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026499
4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026500
4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026501
4-[4-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026507
2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026510
4-[4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026513
4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026515
2-methyl-4-[4-[1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026517

Frequently Asked Questions

What is the IUPAC name of 4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one (CID 137026532) is 4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one is COC(c1ccc(C(F)(F)F)cc1)c1cnn(-c2cc(=O)[nH]c(C)n2)c1.
What is the InChIKey of 4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is HMWJODCMJYAYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-10-22-14(7-15(25)23-10)24-9-12(8-21-24)16(26-2)11-3-5-13(6-4-11)17(18,19)20/h3-9,16H,1-2H3,(H,22,23,25).
What are the key properties of 4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 364.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137026532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).