1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one

C14H24N4O — CID 86808383

IUPAC1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one
SMILESCc1[nH]ncc1CNCCCN1CCCCCC1=O
InChIInChI=1S/C14H24N4O/c1-12-13(11-16-17-12)10-15-7-5-9-18-8-4-2-3-6-14(18)19/h11,15H,2-10H2,1H3,(H,16,17)
InChIKeyXCFIPKIVOMZVTA-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.60
Rot. Bonds6

About 1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one

1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one (PubChem CID 86808383) has the molecular formula C14H24N4O and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one
PubChem CID86808383
Molecular FormulaC14H24N4O
Molecular Weight264.37 g/mol
Exact Mass264.20
IUPAC Name1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one
SMILESCc1[nH]ncc1CNCCCN1CCCCCC1=O
InChIInChI=1S/C14H24N4O/c1-12-13(11-16-17-12)10-15-7-5-9-18-8-4-2-3-6-14(18)19/h11,15H,2-10H2,1H3,(H,16,17)
InChIKeyXCFIPKIVOMZVTA-UHFFFAOYSA-N
XLogP1.60
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-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

1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one
CID 154775293
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(2-oxoazepan-1-yl)acetamide
CID 62038805
1-[3-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methylamino]propyl]pyrrolidin-2-one
CID 86808888
3-cyclopentyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 103622795
1-[3-(propan-2-ylamino)propyl]azepan-2-one
CID 60695423
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylpropan-1-amine;hydrochloride
CID 86808903
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923072
1-[3-[(5-methylthiophen-2-yl)methylamino]propyl]pyrrolidin-2-one
CID 17211975
1-[3-[[2-(propylamino)pyrimidin-5-yl]methylamino]propyl]pyrrolidin-2-one
CID 102536413
1-[3-(benzylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211877
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
CID 17212317

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one?
The IUPAC name of 1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one (CID 86808383) is 1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one?
The canonical SMILES for 1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one is Cc1[nH]ncc1CNCCCN1CCCCCC1=O.
What is the InChIKey of 1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one?
The InChIKey is XCFIPKIVOMZVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O/c1-12-13(11-16-17-12)10-15-7-5-9-18-8-4-2-3-6-14(18)19/h11,15H,2-10H2,1H3,(H,16,17).
What are the key properties of 1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one?
1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one has a molecular weight of 264.37 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one is sourced from PubChem (CID 86808383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).