N-[3-(2-methoxyethylamino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

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

N-[3-(2-methoxyethylamino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 46050032) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[3-(2-methoxyethylamino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name	N-[3-(2-methoxyethylamino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID	46050032
Molecular Formula	C22H29N5O4
Molecular Weight	427.51 g/mol
Exact Mass	427.22
IUPAC Name	N-[3-(2-methoxyethylamino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILES	COCCNC(=O)CCNC(=O)c1cc2n(n1)CCCN(Cc1cccc(C)c1)C2=O
InChI	InChI=1S/C22H29N5O4/c1-16-5-3-6-17(13-16)15-26-10-4-11-27-19(22(26)30)14-18(25-27)21(29)24-8-7-20(28)23-9-12-31-2/h3,5-6,13-14H,4,7-12,15H2,1-2H3,(H,23,28)(H,24,29)
InChIKey	CIXNBLTVZHFJAZ-UHFFFAOYSA-N
XLogP	1.12
TPSA	105.56 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-methoxyethylamino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 46050032) is N-[3-(2-methoxyethylamino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

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

The canonical SMILES for N-[3-(2-methoxyethylamino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is COCCNC(=O)CCNC(=O)c1cc2n(n1)CCCN(Cc1cccc(C)c1)C2=O.

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

The InChIKey is CIXNBLTVZHFJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-16-5-3-6-17(13-16)15-26-10-4-11-27-19(22(26)30)14-18(25-27)21(29)24-8-7-20(28)23-9-12-31-2/h3,5-6,13-14H,4,7-12,15H2,1-2H3,(H,23,28)(H,24,29).

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

N-[3-(2-methoxyethylamino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxyethylamino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 46050032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).