1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea

C12H21N5O — CID 154776355

IUPAC1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea
SMILESCC(C)n1nc(CNC(=O)N(C)C)c2c1CNC2
InChIInChI=1S/C12H21N5O/c1-8(2)17-11-7-13-5-9(11)10(15-17)6-14-12(18)16(3)4/h8,13H,5-7H2,1-4H3,(H,14,18)
InChIKeyJSNARBAEICBBNJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.84
Rot. Bonds3

About 1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea

1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea (PubChem CID 154776355) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea
PubChem CID154776355
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea
SMILESCC(C)n1nc(CNC(=O)N(C)C)c2c1CNC2
InChIInChI=1S/C12H21N5O/c1-8(2)17-11-7-13-5-9(11)10(15-17)6-14-12(18)16(3)4/h8,13H,5-7H2,1-4H3,(H,14,18)
InChIKeyJSNARBAEICBBNJ-UHFFFAOYSA-N
XLogP0.84
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea 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 1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea (CID 154776355) is 1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea is CC(C)n1nc(CNC(=O)N(C)C)c2c1CNC2.
What is the InChIKey of 1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea?
The InChIKey is JSNARBAEICBBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-8(2)17-11-7-13-5-9(11)10(15-17)6-14-12(18)16(3)4/h8,13H,5-7H2,1-4H3,(H,14,18).
What are the key properties of 1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea?
1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea has a molecular weight of 251.33 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea is sourced from PubChem (CID 154776355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).