1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone

C17H15ClF2N4O3 — CID 141127732

IUPAC1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone
SMILESCC1N=C(OCc2ccc(F)cc2F)C(Cl)=CN1c1cnn(C(=O)CO)c1
InChIInChI=1S/C17H15ClF2N4O3/c1-10-22-17(27-9-11-2-3-12(19)4-15(11)20)14(18)7-23(10)13-5-21-24(6-13)16(26)8-25/h2-7,10,25H,8-9H2,1H3
InChIKeyRICWIQNRQSICQR-UHFFFAOYSA-N
MW396.78 g/mol
LogP2.66
Rot. Bonds4

About 1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone

1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone (PubChem CID 141127732) has the molecular formula C17H15ClF2N4O3 and a molecular weight of 396.78 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone
PubChem CID141127732
Molecular FormulaC17H15ClF2N4O3
Molecular Weight396.78 g/mol
Exact Mass396.08
IUPAC Name1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone
SMILESCC1N=C(OCc2ccc(F)cc2F)C(Cl)=CN1c1cnn(C(=O)CO)c1
InChIInChI=1S/C17H15ClF2N4O3/c1-10-22-17(27-9-11-2-3-12(19)4-15(11)20)14(18)7-23(10)13-5-21-24(6-13)16(26)8-25/h2-7,10,25H,8-9H2,1H3
InChIKeyRICWIQNRQSICQR-UHFFFAOYSA-N
XLogP2.66
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[1-(3-hydroxypropanoyl)pyrazol-4-yl]-6-methylpyridin-2-one
CID 22050963
5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2H-pyrimidine
CID 141127771
[2-[[5-chloro-1-(2,6-difluorophenyl)-2-methyl-2H-pyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methanamine
CID 141127730
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[1-(2-hydroxy-2-methylpropanoyl)pyrazol-4-yl]-2-methylpyrimidin-4-one
CID 21089871
4-[(2,4-difluorophenyl)methoxy]-1-methylpyrazole
CID 116794247
5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine
CID 141127709
2-chloro-5-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 90329310
2-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 62198104
4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluoro-N,N-dimethylaniline
CID 141127745
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one
CID 21090001
3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-methylpyridin-2-one
CID 22050064
3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one
CID 22050817

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone (CID 141127732) is 1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone is CC1N=C(OCc2ccc(F)cc2F)C(Cl)=CN1c1cnn(C(=O)CO)c1.
What is the InChIKey of 1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone?
The InChIKey is RICWIQNRQSICQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O3/c1-10-22-17(27-9-11-2-3-12(19)4-15(11)20)14(18)7-23(10)13-5-21-24(6-13)16(26)8-25/h2-7,10,25H,8-9H2,1H3.
What are the key properties of 1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone?
1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone has a molecular weight of 396.78 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]pyrazol-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 141127732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).