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

C25H21N5O3 — CID 175750463

IUPAC2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide
SMILESNC(=O)c1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIInChI=1S/C25H21N5O3/c26-23(31)17-8-11-20-16(14-17)12-13-30-25(28-20)21(24(27)32)22(29-30)15-6-9-19(10-7-15)33-18-4-2-1-3-5-18/h1-11,14,28H,12-13H2,(H2,26,31)(H2,27,32)
InChIKeyYYNJJVSMPGXRKA-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.84
Rot. Bonds5

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

2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide (PubChem CID 175750463) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide
PubChem CID175750463
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide
SMILESNC(=O)c1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIInChI=1S/C25H21N5O3/c26-23(31)17-8-11-20-16(14-17)12-13-30-25(28-20)21(24(27)32)22(29-30)15-6-9-19(10-7-15)33-18-4-2-1-3-5-18/h1-11,14,28H,12-13H2,(H2,26,31)(H2,27,32)
InChIKeyYYNJJVSMPGXRKA-UHFFFAOYSA-N
XLogP3.84
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.84
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
8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151491
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
2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 143420482
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-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151636
8-propan-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 174299414
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide?
The IUPAC name of 2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide (CID 175750463) is 2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide.
What is the SMILES notation for 2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide?
The canonical SMILES for 2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide is NC(=O)c1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2.
What is the InChIKey of 2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide?
The InChIKey is YYNJJVSMPGXRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c26-23(31)17-8-11-20-16(14-17)12-13-30-25(28-20)21(24(27)32)22(29-30)15-6-9-19(10-7-15)33-18-4-2-1-3-5-18/h1-11,14,28H,12-13H2,(H2,26,31)(H2,27,32).
What are the key properties of 2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide?
2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide has a molecular weight of 439.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide is sourced from PubChem (CID 175750463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).