5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

About 5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 20964798) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name	5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID	20964798
Molecular Formula	C21H27ClN4O3
Molecular Weight	418.93 g/mol
Exact Mass	418.18
IUPAC Name	5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILES	CC(C)OCCCNC(=O)c1cc2n(n1)CCCN(Cc1ccc(Cl)cc1)C2=O
InChI	InChI=1S/C21H27ClN4O3/c1-15(2)29-12-3-9-23-20(27)18-13-19-21(28)25(10-4-11-26(19)24-18)14-16-5-7-17(22)8-6-16/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,23,27)
InChIKey	OEIOKFBAZTXSJJ-UHFFFAOYSA-N
XLogP	3.13
TPSA	76.46 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.93
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 20964798) is 5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CC(C)OCCCNC(=O)c1cc2n(n1)CCCN(Cc1ccc(Cl)cc1)C2=O.

What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is OEIOKFBAZTXSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-15(2)29-12-3-9-23-20(27)18-13-19-21(28)25(10-4-11-26(19)24-18)14-16-5-7-17(22)8-6-16/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,23,27).

What are the key properties of 5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 418.93 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 20964798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).