4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C25H29N5O2 — CID 110230537

IUPAC4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)Cn2cccn2)CC(Cc2ccc(-c3cccnc3)cc2)C1=O
InChIInChI=1S/C25H29N5O2/c1-2-12-28-14-15-29(24(31)19-30-13-4-11-27-30)18-23(25(28)32)16-20-6-8-21(9-7-20)22-5-3-10-26-17-22/h3-11,13,17,23H,2,12,14-16,18-19H2,1H3
InChIKeyIKNMPHMCTXFGLU-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.88
Rot. Bonds7

About 4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230537) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230537
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)Cn2cccn2)CC(Cc2ccc(-c3cccnc3)cc2)C1=O
InChIInChI=1S/C25H29N5O2/c1-2-12-28-14-15-29(24(31)19-30-13-4-11-27-30)18-23(25(28)32)16-20-6-8-21(9-7-20)22-5-3-10-26-17-22/h3-11,13,17,23H,2,12,14-16,18-19H2,1H3
InChIKeyIKNMPHMCTXFGLU-UHFFFAOYSA-N
XLogP2.88
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591330
(6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 136892325
1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110123368
1-(1-methylimidazole-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229858
1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229855
4-(cyclobutanecarbonyl)-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250581
(6R)-1-(5-methyl-1H-pyrazole-4-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586977
4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide
CID 125015576
4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110091687
4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250582
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229850
(6S)-4-propyl-1-(pyridine-4-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587068

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230537) is 4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(C(=O)Cn2cccn2)CC(Cc2ccc(-c3cccnc3)cc2)C1=O.
What is the InChIKey of 4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is IKNMPHMCTXFGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-2-12-28-14-15-29(24(31)19-30-13-4-11-27-30)18-23(25(28)32)16-20-6-8-21(9-7-20)22-5-3-10-26-17-22/h3-11,13,17,23H,2,12,14-16,18-19H2,1H3.
What are the key properties of 4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 431.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).