4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane

C16H25N5O — CID 77086069

IUPAC4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
SMILESCCCn1ccnc1CN1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C16H25N5O/c1-2-7-20-10-6-17-16(20)14-19-8-4-11-22-15(12-19)13-21-9-3-5-18-21/h3,5-6,9-10,15H,2,4,7-8,11-14H2,1H3
InChIKeyWDSZNBJBJRCFRR-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.78
Rot. Bonds6

About 4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane

4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane (PubChem CID 77086069) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
PubChem CID77086069
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
SMILESCCCn1ccnc1CN1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C16H25N5O/c1-2-7-20-10-6-17-16(20)14-19-8-4-11-22-15(12-19)13-21-9-3-5-18-21/h3,5-6,9-10,15H,2,4,7-8,11-14H2,1H3
InChIKeyWDSZNBJBJRCFRR-UHFFFAOYSA-N
XLogP1.78
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane 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 4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane (CID 77086069) is 4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane is CCCn1ccnc1CN1CCCOC(Cn2cccn2)C1.
What is the InChIKey of 4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The InChIKey is WDSZNBJBJRCFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-2-7-20-10-6-17-16(20)14-19-8-4-11-22-15(12-19)13-21-9-3-5-18-21/h3,5-6,9-10,15H,2,4,7-8,11-14H2,1H3.
What are the key properties of 4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane has a molecular weight of 303.41 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-propylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 77086069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).