2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone

C16H18FN3O — CID 136529373

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC1c1cccc(F)c1
InChIInChI=1S/C16H18FN3O/c1-10-14(11(2)19-18-10)9-16(21)20-7-6-15(20)12-4-3-5-13(17)8-12/h3-5,8,15H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyMIGWKHIQDUYWTC-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.68
Rot. Bonds3

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone (PubChem CID 136529373) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone
PubChem CID136529373
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC1c1cccc(F)c1
InChIInChI=1S/C16H18FN3O/c1-10-14(11(2)19-18-10)9-16(21)20-7-6-15(20)12-4-3-5-13(17)8-12/h3-5,8,15H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyMIGWKHIQDUYWTC-UHFFFAOYSA-N
XLogP2.68
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129352330
N-[[6-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 110107823
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-4-methyl-3-phenylpiperazin-1-yl]ethanone
CID 124990187
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
CID 124619104
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 94631075
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 50746973
1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 94630998
1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 94630999
1-[(3aR,4S,6aS)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171911736
1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 100719657
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 128972537
2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone
CID 131912952

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone (CID 136529373) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone is Cc1n[nH]c(C)c1CC(=O)N1CCC1c1cccc(F)c1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone?
The InChIKey is MIGWKHIQDUYWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-10-14(11(2)19-18-10)9-16(21)20-7-6-15(20)12-4-3-5-13(17)8-12/h3-5,8,15H,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone has a molecular weight of 287.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 136529373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).