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

C12H19N3O — CID 118489285

IUPAC2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
SMILESCC(C)C(=O)N1Cc2[nH]nc(C(C)C)c2C1
InChIInChI=1S/C12H19N3O/c1-7(2)11-9-5-15(12(16)8(3)4)6-10(9)13-14-11/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyYKXASEPFHREVAD-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.03
Rot. Bonds2

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

2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one (PubChem CID 118489285) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
PubChem CID118489285
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
SMILESCC(C)C(=O)N1Cc2[nH]nc(C(C)C)c2C1
InChIInChI=1S/C12H19N3O/c1-7(2)11-9-5-15(12(16)8(3)4)6-10(9)13-14-11/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyYKXASEPFHREVAD-UHFFFAOYSA-N
XLogP2.03
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one (CID 118489285) is 2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one is CC(C)C(=O)N1Cc2[nH]nc(C(C)C)c2C1.
What is the InChIKey of 2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
The InChIKey is YKXASEPFHREVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-7(2)11-9-5-15(12(16)8(3)4)6-10(9)13-14-11/h7-8H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one has a molecular weight of 221.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one is sourced from PubChem (CID 118489285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).