2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one

C16H19FN2O3 — CID 71220882

IUPAC2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one
SMILESCOc1ccc(C(O)c2c(C)n(C3CCC3)[nH]c2=O)c(F)c1
InChIInChI=1S/C16H19FN2O3/c1-9-14(16(21)18-19(9)10-4-3-5-10)15(20)12-7-6-11(22-2)8-13(12)17/h6-8,10,15,20H,3-5H2,1-2H3,(H,18,21)
InChIKeyCRGJGJLJXSTEMR-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.44
Rot. Bonds4

About 2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one

2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one (PubChem CID 71220882) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one
PubChem CID71220882
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one
SMILESCOc1ccc(C(O)c2c(C)n(C3CCC3)[nH]c2=O)c(F)c1
InChIInChI=1S/C16H19FN2O3/c1-9-14(16(21)18-19(9)10-4-3-5-10)15(20)12-7-6-11(22-2)8-13(12)17/h6-8,10,15,20H,3-5H2,1-2H3,(H,18,21)
InChIKeyCRGJGJLJXSTEMR-UHFFFAOYSA-N
XLogP2.44
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-one
CID 69286304
bis(2-fluoro-4-methoxyphenyl)methanol
CID 102884350
4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one
CID 69107057
(2-fluoro-4-methoxyphenyl)-(2,3,5,6-tetramethylphenyl)methanol
CID 102884337
(1S,2R)-2-amino-1-cyclobutyl-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 171159980
(2-fluoro-4-methoxyphenyl)-(2-methoxy-4,6-dimethylphenyl)methanol
CID 106680266
(2-cyclopropylphenyl)-(2-fluoro-4-methoxyphenyl)methanol
CID 103395056
(2,4-dimethylphenyl)-(2-fluoro-4-methoxyphenyl)methanol
CID 61080731
(2-amino-4-methyl-3-pyridinyl)-(2-fluoro-4-methoxyphenyl)methanol
CID 81305114
(3,5-difluorophenyl)-(2-fluoro-4-methoxyphenyl)methanol
CID 61083265
(1R,2S)-2-amino-1-cyclopropyl-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 171161417
(2-fluoro-4-methoxyphenyl)-(1-methoxycyclopentyl)methanol
CID 103395478

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one (CID 71220882) is 2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one is COc1ccc(C(O)c2c(C)n(C3CCC3)[nH]c2=O)c(F)c1.
What is the InChIKey of 2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one?
The InChIKey is CRGJGJLJXSTEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-9-14(16(21)18-19(9)10-4-3-5-10)15(20)12-7-6-11(22-2)8-13(12)17/h6-8,10,15,20H,3-5H2,1-2H3,(H,18,21).
What are the key properties of 2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one?
2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one has a molecular weight of 306.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 71220882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).