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

C26H25N5O2 — CID 143420482

IUPAC2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCOc1ccc2c(c1)CCn1nc(-c3ccc(CNc4ccccc4)cc3)c(C(N)=O)c1N2
InChIInChI=1S/C26H25N5O2/c1-33-21-11-12-22-19(15-21)13-14-31-26(29-22)23(25(27)32)24(30-31)18-9-7-17(8-10-18)16-28-20-5-3-2-4-6-20/h2-12,15,28-29H,13-14,16H2,1H3,(H2,27,32)
InChIKeyLBAOJVRQIZJXQD-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.57
Rot. Bonds6

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

2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 143420482) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID143420482
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCOc1ccc2c(c1)CCn1nc(-c3ccc(CNc4ccccc4)cc3)c(C(N)=O)c1N2
InChIInChI=1S/C26H25N5O2/c1-33-21-11-12-22-19(15-21)13-14-31-26(29-22)23(25(27)32)24(30-31)18-9-7-17(8-10-18)16-28-20-5-3-2-4-6-20/h2-12,15,28-29H,13-14,16H2,1H3,(H2,27,32)
InChIKeyLBAOJVRQIZJXQD-UHFFFAOYSA-N
XLogP4.57
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

8-methoxy-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971390
2-(4-hydroxyphenyl)-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 143420484
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-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide
CID 175750463
8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151491
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
8-tert-butyl-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 174299799
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-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 174303993
8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167265222
8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 174299800

Frequently Asked Questions

What is the IUPAC name of 2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 143420482) is 2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is COc1ccc2c(c1)CCn1nc(-c3ccc(CNc4ccccc4)cc3)c(C(N)=O)c1N2.
What is the InChIKey of 2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is LBAOJVRQIZJXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-33-21-11-12-22-19(15-21)13-14-31-26(29-22)23(25(27)32)24(30-31)18-9-7-17(8-10-18)16-28-20-5-3-2-4-6-20/h2-12,15,28-29H,13-14,16H2,1H3,(H2,27,32).
What are the key properties of 2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 143420482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).