3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde

C13H14N2O2 — CID 135044377

IUPAC3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde
SMILESO=CC1CN2C(=O)CCN2C1c1ccccc1
InChIInChI=1S/C13H14N2O2/c16-9-11-8-15-12(17)6-7-14(15)13(11)10-4-2-1-3-5-10/h1-5,9,11,13H,6-8H2
InChIKeySDNVXZDAIDZOTM-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.01
Rot. Bonds2

About 3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde

3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde (PubChem CID 135044377) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde.

Molecular Properties

Compound Name3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde
PubChem CID135044377
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde
SMILESO=CC1CN2C(=O)CCN2C1c1ccccc1
InChIInChI=1S/C13H14N2O2/c16-9-11-8-15-12(17)6-7-14(15)13(11)10-4-2-1-3-5-10/h1-5,9,11,13H,6-8H2
InChIKeySDNVXZDAIDZOTM-UHFFFAOYSA-N
XLogP1.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-6-methylidene-8-phenyl-2,5,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-one
CID 11622862
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CID 102310512
5-oxo-2-phenylcyclohexane-1-carbaldehyde
CID 86204280
(5S,6R,7S)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 102440731
(5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 102440730
(5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde
CID 101415450
5-methyl-2,3-diphenylpiperazine-1,4-dicarbaldehyde
CID 100966274
(3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
CID 146554515
1,4,5-triphenylpyrrolidin-2-one
CID 3541740
(4S)-1-methyl-4-phenylpyrrolidin-2-one
CID 67575934
2,6-diphenylphosphinan-4-one
CID 69110592
1-[(2S)-2-phenylpiperazin-1-yl]pyrrolidin-2-one
CID 67060816

Frequently Asked Questions

What is the IUPAC name of 3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde?
The IUPAC name of 3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde (CID 135044377) is 3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde.
What is the SMILES notation for 3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde?
The canonical SMILES for 3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde is O=CC1CN2C(=O)CCN2C1c1ccccc1.
What is the InChIKey of 3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde?
The InChIKey is SDNVXZDAIDZOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-9-11-8-15-12(17)6-7-14(15)13(11)10-4-2-1-3-5-10/h1-5,9,11,13H,6-8H2.
What are the key properties of 3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde?
3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde has a molecular weight of 230.27 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde is sourced from PubChem (CID 135044377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).