1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one

C20H30N6O2 — CID 135118534

IUPAC1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one
SMILESCCc1nccn1CCC(=O)N1CCCN(C(=O)CC(C)n2cccn2)CC1
InChIInChI=1S/C20H30N6O2/c1-3-18-21-8-13-23(18)12-6-19(27)24-9-5-10-25(15-14-24)20(28)16-17(2)26-11-4-7-22-26/h4,7-8,11,13,17H,3,5-6,9-10,12,14-16H2,1-2H3
InChIKeyMDZHBIFPLWMRAF-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.74
Rot. Bonds7

About 1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one

1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one (PubChem CID 135118534) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one
PubChem CID135118534
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one
SMILESCCc1nccn1CCC(=O)N1CCCN(C(=O)CC(C)n2cccn2)CC1
InChIInChI=1S/C20H30N6O2/c1-3-18-21-8-13-23(18)12-6-19(27)24-9-5-10-25(15-14-24)20(28)16-17(2)26-11-4-7-22-26/h4,7-8,11,13,17H,3,5-6,9-10,12,14-16H2,1-2H3
InChIKeyMDZHBIFPLWMRAF-UHFFFAOYSA-N
XLogP1.74
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one (CID 135118534) is 1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one is CCc1nccn1CCC(=O)N1CCCN(C(=O)CC(C)n2cccn2)CC1.
What is the InChIKey of 1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one?
The InChIKey is MDZHBIFPLWMRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-3-18-21-8-13-23(18)12-6-19(27)24-9-5-10-25(15-14-24)20(28)16-17(2)26-11-4-7-22-26/h4,7-8,11,13,17H,3,5-6,9-10,12,14-16H2,1-2H3.
What are the key properties of 1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one?
1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one has a molecular weight of 386.50 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-ethylimidazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 135118534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).