1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde

C9H13N3O — CID 105438135

IUPAC1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde
SMILESCC(C)n1nc(C=O)c2c1CNC2
InChIInChI=1S/C9H13N3O/c1-6(2)12-9-4-10-3-7(9)8(5-13)11-12/h5-6,10H,3-4H2,1-2H3
InChIKeyOJEBRXRTFUNINY-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.88
Rot. Bonds2

About 1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde

1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde (PubChem CID 105438135) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde
PubChem CID105438135
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde
SMILESCC(C)n1nc(C=O)c2c1CNC2
InChIInChI=1S/C9H13N3O/c1-6(2)12-9-4-10-3-7(9)8(5-13)11-12/h5-6,10H,3-4H2,1-2H3
InChIKeyOJEBRXRTFUNINY-UHFFFAOYSA-N
XLogP0.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbaldehyde
CID 112711168
2-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-3-carbaldehyde
CID 105438150
1-propan-2-yl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbaldehyde
CID 112711170
1,1-dimethyl-3-[(1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)methyl]urea
CID 154776355
4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde
CID 105485375
2-propan-2-yl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carbaldehyde
CID 105447284
1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carbonitrile
CID 105444451
2-propan-2-yl-3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 90162092
3-ethyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82586537
1-propan-2-ylindazole-3-carbaldehyde
CID 87676732
2-(2-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)acetic acid
CID 112711077
1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82206998

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde?
The IUPAC name of 1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde (CID 105438135) is 1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde?
The canonical SMILES for 1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde is CC(C)n1nc(C=O)c2c1CNC2.
What is the InChIKey of 1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde?
The InChIKey is OJEBRXRTFUNINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-6(2)12-9-4-10-3-7(9)8(5-13)11-12/h5-6,10H,3-4H2,1-2H3.
What are the key properties of 1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde?
1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde has a molecular weight of 179.22 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-3-carbaldehyde is sourced from PubChem (CID 105438135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).