[2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone

C20H21N3O2 — CID 70751382

IUPAC[2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1cccc(-n2cccn2)c1)N1CCCCCC1c1ccco1
InChIInChI=1S/C20H21N3O2/c24-20(16-7-4-8-17(15-16)23-13-6-11-21-23)22-12-3-1-2-9-18(22)19-10-5-14-25-19/h4-8,10-11,13-15,18H,1-3,9,12H2
InChIKeyMMERAQYGYAKLCG-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.22
Rot. Bonds3

About [2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone

[2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone (PubChem CID 70751382) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is [2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
PubChem CID70751382
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name[2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1cccc(-n2cccn2)c1)N1CCCCCC1c1ccco1
InChIInChI=1S/C20H21N3O2/c24-20(16-7-4-8-17(15-16)23-13-6-11-21-23)22-12-3-1-2-9-18(22)19-10-5-14-25-19/h4-8,10-11,13-15,18H,1-3,9,12H2
InChIKeyMMERAQYGYAKLCG-UHFFFAOYSA-N
XLogP4.22
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-(furan-2-yl)azepan-1-yl]-[3-(1-propan-2-ylimidazol-2-yl)phenyl]methanone
CID 125177371
[(2R)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 96580443
5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119136063
[(2R)-2-(furan-2-yl)azepan-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 95725001
1-[4-[2-(furan-2-yl)azepane-1-carbonyl]-2-methylphenyl]imidazolidin-2-one
CID 139002535
4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 124701060
(3R)-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 124576728
[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97126729
(3R)-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 129350524
1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 126768644
5-[(2S)-2-(furan-2-yl)azepane-1-carbonyl]-1H-pyrazin-2-one
CID 97210433
[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone (CID 70751382) is [2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone is O=C(c1cccc(-n2cccn2)c1)N1CCCCCC1c1ccco1.
What is the InChIKey of [2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone?
The InChIKey is MMERAQYGYAKLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c24-20(16-7-4-8-17(15-16)23-13-6-11-21-23)22-12-3-1-2-9-18(22)19-10-5-14-25-19/h4-8,10-11,13-15,18H,1-3,9,12H2.
What are the key properties of [2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone?
[2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone has a molecular weight of 335.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 70751382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).