[5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone

C16H19FN4O — CID 82188870

IUPAC[5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone
SMILESNc1cc(C(=O)N2CCCCCC2)nn1-c1ccccc1F
InChIInChI=1S/C16H19FN4O/c17-12-7-3-4-8-14(12)21-15(18)11-13(19-21)16(22)20-9-5-1-2-6-10-20/h3-4,7-8,11H,1-2,5-6,9-10,18H2
InChIKeyZSTDHYDYJMPYCT-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.61
Rot. Bonds2

About [5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone

[5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone (PubChem CID 82188870) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is [5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone
PubChem CID82188870
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name[5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone
SMILESNc1cc(C(=O)N2CCCCCC2)nn1-c1ccccc1F
InChIInChI=1S/C16H19FN4O/c17-12-7-3-4-8-14(12)21-15(18)11-13(19-21)16(22)20-9-5-1-2-6-10-20/h3-4,7-8,11H,1-2,5-6,9-10,18H2
InChIKeyZSTDHYDYJMPYCT-UHFFFAOYSA-N
XLogP2.61
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-amino-1-(2-chlorophenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 82188857
1-[1-(2-fluorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxamide
CID 110676727
[4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone
CID 110629418
[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone
CID 167743293
(5-amino-1-propan-2-ylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 117215429
[6-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362934
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 35611354
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]methanone
CID 110373209
5-amino-1-(2,6-difluorophenyl)pyrazole-3-carboxamide
CID 82589389
(2-amino-1,3-oxazol-4-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 110854582
(3,5-diaminophenyl)-pyrrolidin-1-ylmethanone;2-fluorophenol
CID 143923093
1-(2-fluorophenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 60725596

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone?
The IUPAC name of [5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone (CID 82188870) is [5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone.
What is the SMILES notation for [5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone?
The canonical SMILES for [5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone is Nc1cc(C(=O)N2CCCCCC2)nn1-c1ccccc1F.
What is the InChIKey of [5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone?
The InChIKey is ZSTDHYDYJMPYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c17-12-7-3-4-8-14(12)21-15(18)11-13(19-21)16(22)20-9-5-1-2-6-10-20/h3-4,7-8,11H,1-2,5-6,9-10,18H2.
What are the key properties of [5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone?
[5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone has a molecular weight of 302.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone is sourced from PubChem (CID 82188870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).