2,3-dihydro-1H-pyrazole-4-carbaldehyde

C4H6N2O — CID 154453913

IUPAC2,3-dihydro-1H-pyrazole-4-carbaldehyde
SMILESO=CC1=CNNC1
InChIInChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1,3,5-6H,2H2
InChIKeyCBKKGONBCZOMHO-UHFFFAOYSA-N
MW98.10 g/mol
LogP-0.82
Rot. Bonds1

About 2,3-dihydro-1H-pyrazole-4-carbaldehyde

2,3-dihydro-1H-pyrazole-4-carbaldehyde (PubChem CID 154453913) has the molecular formula C4H6N2O and a molecular weight of 98.10 g/mol. Its IUPAC name is 2,3-dihydro-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2,3-dihydro-1H-pyrazole-4-carbaldehyde
PubChem CID154453913
Molecular FormulaC4H6N2O
Molecular Weight98.10 g/mol
Exact Mass98.05
IUPAC Name2,3-dihydro-1H-pyrazole-4-carbaldehyde
SMILESO=CC1=CNNC1
InChIInChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1,3,5-6H,2H2
InChIKeyCBKKGONBCZOMHO-UHFFFAOYSA-N
XLogP-0.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 2,3-dihydro-1H-pyrazole-4-carbaldehyde (CID 154453913) is 2,3-dihydro-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 2,3-dihydro-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 2,3-dihydro-1H-pyrazole-4-carbaldehyde is O=CC1=CNNC1.
What is the InChIKey of 2,3-dihydro-1H-pyrazole-4-carbaldehyde?
The InChIKey is CBKKGONBCZOMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1,3,5-6H,2H2.
What are the key properties of 2,3-dihydro-1H-pyrazole-4-carbaldehyde?
2,3-dihydro-1H-pyrazole-4-carbaldehyde has a molecular weight of 98.10 g/mol, XLogP of -0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 154453913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).