2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone

C18H23FN4O — CID 131912952

IUPAC2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone
SMILESCc1cc(N)n(CC(=O)N2CCCCCC2c2cccc(F)c2)n1
InChIInChI=1S/C18H23FN4O/c1-13-10-17(20)23(21-13)12-18(24)22-9-4-2-3-8-16(22)14-6-5-7-15(19)11-14/h5-7,10-11,16H,2-4,8-9,12,20H2,1H3
InChIKeyXTULAXZRCBMWSQ-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.06
Rot. Bonds3

About 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone

2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone (PubChem CID 131912952) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone
PubChem CID131912952
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone
SMILESCc1cc(N)n(CC(=O)N2CCCCCC2c2cccc(F)c2)n1
InChIInChI=1S/C18H23FN4O/c1-13-10-17(20)23(21-13)12-18(24)22-9-4-2-3-8-16(22)14-6-5-7-15(19)11-14/h5-7,10-11,16H,2-4,8-9,12,20H2,1H3
InChIKeyXTULAXZRCBMWSQ-UHFFFAOYSA-N
XLogP3.06
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
5-(dimethylamino)-2-[2-[(2R)-2-(3-fluorophenyl)piperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 97277231
2-(5-amino-3-methylpyrazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone
CID 91830744
4-amino-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 119288514
2-(5-amino-3-methylpyrazol-1-yl)-1-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 125155908
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 94631075
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
[2-(3-fluorophenyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 70739283
(1,2-dimethylpyrrol-3-yl)-[(2S)-2-(3-fluorophenyl)piperidin-1-yl]methanone
CID 125158443
[(2R)-2-(3-fluorophenyl)piperidin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 96572952
[2-(ethylamino)pyrimidin-5-yl]-[(2R)-2-(3-fluorophenyl)azepan-1-yl]methanone
CID 97120165

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone (CID 131912952) is 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone is Cc1cc(N)n(CC(=O)N2CCCCCC2c2cccc(F)c2)n1.
What is the InChIKey of 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone?
The InChIKey is XTULAXZRCBMWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-13-10-17(20)23(21-13)12-18(24)22-9-4-2-3-8-16(22)14-6-5-7-15(19)11-14/h5-7,10-11,16H,2-4,8-9,12,20H2,1H3.
What are the key properties of 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone?
2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone has a molecular weight of 330.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 131912952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).