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

C22H30N6O2 — CID 11361885

IUPACN-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)N1Cc2[nH]nc(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1
InChIInChI=1S/C22H30N6O2/c1-2-3-10-23-22(30)28-14-18-19(15-28)25-26-21(18)24-20(29)13-16-6-8-17(9-7-16)27-11-4-5-12-27/h6-9H,2-5,10-15H2,1H3,(H,23,30)(H2,24,25,26,29)
InChIKeyIPWGWCRUNGLOHK-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.02
Rot. Bonds7

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

N-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 11361885) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID11361885
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC NameN-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)N1Cc2[nH]nc(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1
InChIInChI=1S/C22H30N6O2/c1-2-3-10-23-22(30)28-14-18-19(15-28)25-26-21(18)24-20(29)13-16-6-8-17(9-7-16)27-11-4-5-12-27/h6-9H,2-5,10-15H2,1H3,(H,23,30)(H2,24,25,26,29)
InChIKeyIPWGWCRUNGLOHK-UHFFFAOYSA-N
XLogP3.02
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)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-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of N-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (CID 11361885) is N-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for N-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is CCCCNC(=O)N1Cc2[nH]nc(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1.
What is the InChIKey of N-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is IPWGWCRUNGLOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-2-3-10-23-22(30)28-14-18-19(15-28)25-26-21(18)24-20(29)13-16-6-8-17(9-7-16)27-11-4-5-12-27/h6-9H,2-5,10-15H2,1H3,(H,23,30)(H2,24,25,26,29).
What are the key properties of N-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
N-butyl-3-[[2-(4-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 3.02, 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-pyrrolidin-1-ylphenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 11361885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).