3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one

C17H26N4O — CID 134696618

IUPAC3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC#CCN1CCCN(C(=O)CCn2cc(C)cn2)CC1
InChIInChI=1S/C17H26N4O/c1-3-4-5-8-19-9-6-10-20(13-12-19)17(22)7-11-21-15-16(2)14-18-21/h14-15H,3,6-13H2,1-2H3
InChIKeyXGNVOQVFBZBPKU-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.53
Rot. Bonds4

About 3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one

3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 134696618) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID134696618
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC#CCN1CCCN(C(=O)CCn2cc(C)cn2)CC1
InChIInChI=1S/C17H26N4O/c1-3-4-5-8-19-9-6-10-20(13-12-19)17(22)7-11-21-15-16(2)14-18-21/h14-15H,3,6-13H2,1-2H3
InChIKeyXGNVOQVFBZBPKU-UHFFFAOYSA-N
XLogP1.53
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-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

1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 135118389
1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 71986153
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 167761680
3-(4-methylpyrazol-1-yl)-1-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 95289673
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 56798114
1-(4-pent-2-ynylpiperazin-1-yl)propan-1-one
CID 170583821
1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione
CID 167521140
1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95340012
N,N-dimethyl-1,4-bis[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-2-carboxamide
CID 71852909
1-[1-[3-(4-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]imidazolidin-2-one
CID 56817622
1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622537
1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95346856

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one (CID 134696618) is 3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one is CCC#CCN1CCCN(C(=O)CCn2cc(C)cn2)CC1.
What is the InChIKey of 3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is XGNVOQVFBZBPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-3-4-5-8-19-9-6-10-20(13-12-19)17(22)7-11-21-15-16(2)14-18-21/h14-15H,3,6-13H2,1-2H3.
What are the key properties of 3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one?
3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 302.42 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 134696618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).