1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

C18H23FN4O — CID 70733976

IUPAC1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCC(Cn1cccn1)C(=O)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN4O/c1-15(14-23-11-2-8-20-23)18(24)22-10-3-9-21(12-13-22)17-6-4-16(19)5-7-17/h2,4-8,11,15H,3,9-10,12-14H2,1H3
InChIKeyWCQRWBUJFVATHP-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.40
Rot. Bonds4

About 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (PubChem CID 70733976) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
PubChem CID70733976
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCC(Cn1cccn1)C(=O)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN4O/c1-15(14-23-11-2-8-20-23)18(24)22-10-3-9-21(12-13-22)17-6-4-16(19)5-7-17/h2,4-8,11,15H,3,9-10,12-14H2,1H3
InChIKeyWCQRWBUJFVATHP-UHFFFAOYSA-N
XLogP2.40
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one 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

(2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95325276
1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 56802492
1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 131936506
(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95307988
(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95601884
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one
CID 70733476
2-methyl-3-pyrazol-1-yl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 131950339
2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 58778042
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
(2R)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827512
(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95325587
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 78897651

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (CID 70733976) is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is CC(Cn1cccn1)C(=O)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The InChIKey is WCQRWBUJFVATHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-15(14-23-11-2-8-20-23)18(24)22-10-3-9-21(12-13-22)17-6-4-16(19)5-7-17/h2,4-8,11,15H,3,9-10,12-14H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one has a molecular weight of 330.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 70733976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).