5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

C26H29N5O3 — CID 53086332

IUPAC5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCOc1ccc(N2CCN(C(=O)c3cc4n(n3)CCCN(Cc3ccccc3)C4=O)CC2)cc1
InChIInChI=1S/C26H29N5O3/c1-34-22-10-8-21(9-11-22)28-14-16-29(17-15-28)25(32)23-18-24-26(33)30(12-5-13-31(24)27-23)19-20-6-3-2-4-7-20/h2-4,6-11,18H,5,12-17,19H2,1H3
InChIKeyKPXPKGMLTHWHKR-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.90
Rot. Bonds5

About 5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 53086332) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID53086332
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCOc1ccc(N2CCN(C(=O)c3cc4n(n3)CCCN(Cc3ccccc3)C4=O)CC2)cc1
InChIInChI=1S/C26H29N5O3/c1-34-22-10-8-21(9-11-22)28-14-16-29(17-15-28)25(32)23-18-24-26(33)30(12-5-13-31(24)27-23)19-20-6-3-2-4-7-20/h2-4,6-11,18H,5,12-17,19H2,1H3
InChIKeyKPXPKGMLTHWHKR-UHFFFAOYSA-N
XLogP2.90
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-2-(4-benzylpiperazine-1-carbonyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 46347961
5-benzyl-N-(2,4-dimethoxyphenyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53086333
5-[(3-methoxyphenyl)methyl]-2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 42875223
5-[(4-chlorophenyl)methyl]-2-(piperidine-1-carbonyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 50797858
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
5-benzyl-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049575
2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077184
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
methyl 5-[(3-methoxyphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475692
N-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 42855098
2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 20886562
N-benzyl-5-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46078802

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 53086332) is 5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is COc1ccc(N2CCN(C(=O)c3cc4n(n3)CCCN(Cc3ccccc3)C4=O)CC2)cc1.
What is the InChIKey of 5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is KPXPKGMLTHWHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-34-22-10-8-21(9-11-22)28-14-16-29(17-15-28)25(32)23-18-24-26(33)30(12-5-13-31(24)27-23)19-20-6-3-2-4-7-20/h2-4,6-11,18H,5,12-17,19H2,1H3.
What are the key properties of 5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 459.55 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 53086332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).