N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide

C22H28N6O3 — CID 23645992

IUPACN-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)N1Cc2[nH]nc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)c2C1
InChIInChI=1S/C22H28N6O3/c1-2-3-10-23-22(31)27-13-17-18(14-27)25-26-21(17)24-19(29)12-15-6-8-16(9-7-15)28-11-4-5-20(28)30/h6-9H,2-5,10-14H2,1H3,(H,23,31)(H2,24,25,26,29)
InChIKeyACXFBDRQBQFLGH-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.54
Rot. Bonds7

About N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide

N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 23645992) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID23645992
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC NameN-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)N1Cc2[nH]nc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)c2C1
InChIInChI=1S/C22H28N6O3/c1-2-3-10-23-22(31)27-13-17-18(14-27)25-26-21(17)24-19(29)12-15-6-8-16(9-7-15)28-11-4-5-20(28)30/h6-9H,2-5,10-14H2,1H3,(H,23,31)(H2,24,25,26,29)
InChIKeyACXFBDRQBQFLGH-UHFFFAOYSA-N
XLogP2.54
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[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

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (CID 23645992) is N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is CCCCNC(=O)N1Cc2[nH]nc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)c2C1.
What is the InChIKey of N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is ACXFBDRQBQFLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-2-3-10-23-22(31)27-13-17-18(14-27)25-26-21(17)24-19(29)12-15-6-8-16(9-7-15)28-11-4-5-20(28)30/h6-9H,2-5,10-14H2,1H3,(H,23,31)(H2,24,25,26,29).
What are the key properties of N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 23645992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).