[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone

C20H27FN4O — CID 137339403

IUPAC[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1ccccc1-n1cccn1)N1CCCN(CCCCCF)CC1
InChIInChI=1S/C20H27FN4O/c21-10-4-1-5-12-23-13-7-14-24(17-16-23)20(26)18-8-2-3-9-19(18)25-15-6-11-22-25/h2-3,6,8-9,11,15H,1,4-5,7,10,12-14,16-17H2
InChIKeyKMDHEZOCTVOTGW-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.16
Rot. Bonds7

About [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone

[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 137339403) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
PubChem CID137339403
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1ccccc1-n1cccn1)N1CCCN(CCCCCF)CC1
InChIInChI=1S/C20H27FN4O/c21-10-4-1-5-12-23-13-7-14-24(17-16-23)20(26)18-8-2-3-9-19(18)25-15-6-11-22-25/h2-3,6,8-9,11,15H,1,4-5,7,10,12-14,16-17H2
InChIKeyKMDHEZOCTVOTGW-UHFFFAOYSA-N
XLogP3.16
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 137338007
[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 138385310
N-(2-methoxyethyl)-2-[4-(2-pyrazol-1-ylbenzoyl)piperazin-1-yl]acetamide
CID 78889005
4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-4-carboxylic acid
CID 56871973
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-pyrazol-1-ylbenzamide
CID 86823053
[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 71847443
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 43251908
[4-(4-hydroxybutyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 111750501
(5-methyl-1H-imidazol-4-yl)-[4-[(2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 134701801
2-[4-(2-pyrazol-1-ylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78889228
[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone
CID 137340536

Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 137339403) is [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone is O=C(c1ccccc1-n1cccn1)N1CCCN(CCCCCF)CC1.
What is the InChIKey of [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is KMDHEZOCTVOTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c21-10-4-1-5-12-23-13-7-14-24(17-16-23)20(26)18-8-2-3-9-19(18)25-15-6-11-22-25/h2-3,6,8-9,11,15H,1,4-5,7,10,12-14,16-17H2.
What are the key properties of [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 358.46 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 137339403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).