1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C25H27N5O3 — CID 54767644

IUPAC1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)N1Cc2c(NC(=O)c3ccc(C)cc3)nn(C(=O)c3ccccc3)c2C1
InChIInChI=1S/C25H27N5O3/c1-3-4-14-26-25(33)29-15-20-21(16-29)30(24(32)19-8-6-5-7-9-19)28-22(20)27-23(31)18-12-10-17(2)11-13-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,33)(H,27,28,31)
InChIKeyITAAQZMOVIMBIC-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.96
Rot. Bonds6

About 1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 54767644) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID54767644
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)N1Cc2c(NC(=O)c3ccc(C)cc3)nn(C(=O)c3ccccc3)c2C1
InChIInChI=1S/C25H27N5O3/c1-3-4-14-26-25(33)29-15-20-21(16-29)30(24(32)19-8-6-5-7-9-19)28-22(20)27-23(31)18-12-10-17(2)11-13-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,33)(H,27,28,31)
InChIKeyITAAQZMOVIMBIC-UHFFFAOYSA-N
XLogP3.96
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzoyl-N-butylpiperazine-1-carbothioamide
CID 7945044
ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 141232146
N-[1-acetyl-5-(2-methylpropanoyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 141308575
1-N-butyl-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109043732
N-butyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113103875
N-butyl-4-phenylbenzamide
CID 3637649
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
N-[2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108543980
N-[2-(butylamino)ethyl]-4-methylbenzamide
CID 54880787
2-(4-benzoylpiperazin-1-yl)-N-pentylacetamide
CID 8597427
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide
CID 92729968

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 54767644) is 1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CCCCNC(=O)N1Cc2c(NC(=O)c3ccc(C)cc3)nn(C(=O)c3ccccc3)c2C1.
What is the InChIKey of 1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is ITAAQZMOVIMBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-3-4-14-26-25(33)29-15-20-21(16-29)30(24(32)19-8-6-5-7-9-19)28-22(20)27-23(31)18-12-10-17(2)11-13-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,33)(H,27,28,31).
What are the key properties of 1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 54767644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).