[2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone

C22H21F2N3O — CID 70733375

IUPAC[2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCCCCC1c1cccc(F)c1
InChIInChI=1S/C22H21F2N3O/c23-17-10-8-15(9-11-17)19-14-20(26-25-19)22(28)27-12-3-1-2-7-21(27)16-5-4-6-18(24)13-16/h4-6,8-11,13-14,21H,1-3,7,12H2,(H,25,26)
InChIKeyXNNCVXHTEALJRH-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.11
Rot. Bonds3

About [2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone

[2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 70733375) has the molecular formula C22H21F2N3O and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID70733375
Molecular FormulaC22H21F2N3O
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCCCCC1c1cccc(F)c1
InChIInChI=1S/C22H21F2N3O/c23-17-10-8-15(9-11-17)19-14-20(26-25-19)22(28)27-12-3-1-2-7-21(27)16-5-4-6-18(24)13-16/h4-6,8-11,13-14,21H,1-3,7,12H2,(H,25,26)
InChIKeyXNNCVXHTEALJRH-UHFFFAOYSA-N
XLogP5.11
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[2-(3-fluorophenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 91791269
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 78862201
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95308695
[(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 125007448
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 51939239
[(2R)-2-(3-fluorophenyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 124751149
[2-(3-fluorophenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
CID 165422421
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
[2-(3-fluorophenyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 70739283
[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 124990775
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 74239837
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[(2S)-2-pyridin-2-ylpiperidin-1-yl]methanone
CID 95868392

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (CID 70733375) is [2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCCCCC1c1cccc(F)c1.
What is the InChIKey of [2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is XNNCVXHTEALJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O/c23-17-10-8-15(9-11-17)19-14-20(26-25-19)22(28)27-12-3-1-2-7-21(27)16-5-4-6-18(24)13-16/h4-6,8-11,13-14,21H,1-3,7,12H2,(H,25,26).
What are the key properties of [2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
[2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 381.43 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 70733375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).