1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone

C14H14F2N2O2 — CID 66668959

IUPAC1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
SMILESCOc1ccc(Cn2cc(C(C)=O)c(C(F)F)n2)cc1
InChIInChI=1S/C14H14F2N2O2/c1-9(19)12-8-18(17-13(12)14(15)16)7-10-3-5-11(20-2)6-4-10/h3-6,8,14H,7H2,1-2H3
InChIKeyHWUZOXHNHUYHKZ-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.08
Rot. Bonds5

About 1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone

1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone (PubChem CID 66668959) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
PubChem CID66668959
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
SMILESCOc1ccc(Cn2cc(C(C)=O)c(C(F)F)n2)cc1
InChIInChI=1S/C14H14F2N2O2/c1-9(19)12-8-18(17-13(12)14(15)16)7-10-3-5-11(20-2)6-4-10/h3-6,8,14H,7H2,1-2H3
InChIKeyHWUZOXHNHUYHKZ-UHFFFAOYSA-N
XLogP3.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 66668568
methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 125461575
1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone
CID 161497882
[3-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanol
CID 174330913
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
2-[4-fluoro-2-[(4-methoxyphenyl)methyl]indazol-6-yl]acetic acid
CID 155588706
3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 138111408
1-[4-[[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]piperidin-1-yl]ethanone
CID 145071423
4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 175087176
3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
CID 122574019
methyl 5-bromo-2-[(4-methoxyphenyl)methyl]indazole-7-carboxylate
CID 59023809

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone (CID 66668959) is 1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone is COc1ccc(Cn2cc(C(C)=O)c(C(F)F)n2)cc1.
What is the InChIKey of 1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone?
The InChIKey is HWUZOXHNHUYHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-9(19)12-8-18(17-13(12)14(15)16)7-10-3-5-11(20-2)6-4-10/h3-6,8,14H,7H2,1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone?
1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone has a molecular weight of 280.27 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 66668959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).