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

C22H25N5O2 — CID 23645991

IUPACN-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)N1Cc2[nH]nc(NC(=O)Cc3ccc4ccccc4c3)c2C1
InChIInChI=1S/C22H25N5O2/c1-2-3-10-23-22(29)27-13-18-19(14-27)25-26-21(18)24-20(28)12-15-8-9-16-6-4-5-7-17(16)11-15/h4-9,11H,2-3,10,12-14H2,1H3,(H,23,29)(H2,24,25,26,28)
InChIKeyGRIBJJIZUIEJFG-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.57
Rot. Bonds6

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

N-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 23645991) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID23645991
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)N1Cc2[nH]nc(NC(=O)Cc3ccc4ccccc4c3)c2C1
InChIInChI=1S/C22H25N5O2/c1-2-3-10-23-22(29)27-13-18-19(14-27)25-26-21(18)24-20(28)12-15-8-9-16-6-4-5-7-17(16)11-15/h4-9,11H,2-3,10,12-14H2,1H3,(H,23,29)(H2,24,25,26,28)
InChIKeyGRIBJJIZUIEJFG-UHFFFAOYSA-N
XLogP3.57
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-3-[(2-naphthalen-2-ylacetyl)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

Related Compounds

CID 121443990
CID 121443990
CID 449087
CID 449087
CID 5330953
CID 5330953
CID 5331008
CID 5331008
CID 9857034
CID 9857034
CID 10111728
CID 10111728
CID 11361885
CID 11361885
CID 11487958
CID 11487958
CID 23645988
CID 23645988
CID 23645989
CID 23645989
CID 5330957
CID 5330957
CID 5330958
CID 5330958

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of N-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (CID 23645991) is N-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for N-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is CCCCNC(=O)N1Cc2[nH]nc(NC(=O)Cc3ccc4ccccc4c3)c2C1.
What is the InChIKey of N-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is GRIBJJIZUIEJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-2-3-10-23-22(29)27-13-18-19(14-27)25-26-21(18)24-20(28)12-15-8-9-16-6-4-5-7-17(16)11-15/h4-9,11H,2-3,10,12-14H2,1H3,(H,23,29)(H2,24,25,26,28).
What are the key properties of N-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
N-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(2-naphthalen-2-ylacetyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 23645991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).