1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde

C13H12N2O2 — CID 83863030

IUPAC1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde
SMILESO=Cc1nn(-c2ccccc2)c2c1COCC2
InChIInChI=1S/C13H12N2O2/c16-8-12-11-9-17-7-6-13(11)15(14-12)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyZEPMYOVZNRLBES-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.76
Rot. Bonds2

About 1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde

1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde (PubChem CID 83863030) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde
PubChem CID83863030
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde
SMILESO=Cc1nn(-c2ccccc2)c2c1COCC2
InChIInChI=1S/C13H12N2O2/c16-8-12-11-9-17-7-6-13(11)15(14-12)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyZEPMYOVZNRLBES-UHFFFAOYSA-N
XLogP1.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde?
The IUPAC name of 1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde (CID 83863030) is 1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde?
The canonical SMILES for 1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde is O=Cc1nn(-c2ccccc2)c2c1COCC2.
What is the InChIKey of 1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde?
The InChIKey is ZEPMYOVZNRLBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-8-12-11-9-17-7-6-13(11)15(14-12)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2.
What are the key properties of 1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde?
1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde has a molecular weight of 228.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbaldehyde is sourced from PubChem (CID 83863030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).