(4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone

C21H26FN5O2 — CID 120922404

IUPAC(4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(C(=O)C2(n3cccn3)CCNCC2)CC1
InChIInChI=1S/C21H26FN5O2/c22-18-5-3-17(4-6-18)19(28)25-12-2-13-26(16-15-25)20(29)21(7-10-23-11-8-21)27-14-1-9-24-27/h1,3-6,9,14,23H,2,7-8,10-13,15-16H2
InChIKeyOETOZUNOOAKIPN-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.48
Rot. Bonds3

About (4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone

(4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 120922404) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID120922404
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name(4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(C(=O)C2(n3cccn3)CCNCC2)CC1
InChIInChI=1S/C21H26FN5O2/c22-18-5-3-17(4-6-18)19(28)25-12-2-13-26(16-15-25)20(29)21(7-10-23-11-8-21)27-14-1-9-24-27/h1,3-6,9,14,23H,2,7-8,10-13,15-16H2
InChIKeyOETOZUNOOAKIPN-UHFFFAOYSA-N
XLogP1.48
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120918643
N-[4-(azepane-1-carbonyl)phenyl]-4-pyrazol-1-ylpiperidine-4-carboxamide
CID 120926534
[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-(4-ethylphenyl)methanone
CID 155877979
furan-2-yl-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120917356
(4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120940661
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120930215
[4-(2-fluorophenyl)piperazin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride
CID 120937676
(4-pyrazol-1-ylpiperidin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 120937777
(4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119710373
1-(4-fluorobenzoyl)-N-methyl-3-pyrazol-1-ylpiperidine-3-carboxamide
CID 155879215
(4-methylphenyl)-[1-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperidin-4-yl]methanone
CID 120926910
(3-methyl-3-phenylpiperidin-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120932921

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone (CID 120922404) is (4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCCN(C(=O)C2(n3cccn3)CCNCC2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is OETOZUNOOAKIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c22-18-5-3-17(4-6-18)19(28)25-12-2-13-26(16-15-25)20(29)21(7-10-23-11-8-21)27-14-1-9-24-27/h1,3-6,9,14,23H,2,7-8,10-13,15-16H2.
What are the key properties of (4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 399.47 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 120922404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).