8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C25H20N4O3 — CID 167151491

IUPAC8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(C=O)cc1CC2
InChIInChI=1S/C25H20N4O3/c26-24(31)22-23(17-7-9-20(10-8-17)32-19-4-2-1-3-5-19)28-29-13-12-18-14-16(15-30)6-11-21(18)27-25(22)29/h1-11,14-15,27H,12-13H2,(H2,26,31)
InChIKeyBYQBJNZCJPVZSJ-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.55
Rot. Bonds5

About 8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151491) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151491
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(C=O)cc1CC2
InChIInChI=1S/C25H20N4O3/c26-24(31)22-23(17-7-9-20(10-8-17)32-19-4-2-1-3-5-19)28-29-13-12-18-14-16(15-30)6-11-21(18)27-25(22)29/h1-11,14-15,27H,12-13H2,(H2,26,31)
InChIKeyBYQBJNZCJPVZSJ-UHFFFAOYSA-N
XLogP4.55
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide
CID 175750463
8-methoxy-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971390
2-(4-phenoxyphenyl)-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151468
2-(4-phenoxyphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151825
8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 143420489
2-(4-hydroxyphenyl)-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 143420484
tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate
CID 167151673
2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 143420482
9-[1-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151531
2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167264786
2-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151636
3-chloro-1-piperidin-1-ylpropan-1-one;2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170576170

Frequently Asked Questions

What is the IUPAC name of 8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151491) is 8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(C=O)cc1CC2.
What is the InChIKey of 8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is BYQBJNZCJPVZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c26-24(31)22-23(17-7-9-20(10-8-17)32-19-4-2-1-3-5-19)28-29-13-12-18-14-16(15-30)6-11-21(18)27-25(22)29/h1-11,14-15,27H,12-13H2,(H2,26,31).
What are the key properties of 8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).