5-propan-2-yl-1H-pyrazole-3-carbaldehyde

C7H10N2O — CID 62111500

IUPAC5-propan-2-yl-1H-pyrazole-3-carbaldehyde
SMILESCC(C)c1cc(C=O)n[nH]1
InChIInChI=1S/C7H10N2O/c1-5(2)7-3-6(4-10)8-9-7/h3-5H,1-2H3,(H,8,9)
InChIKeySSTDIGBIYSTOET-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.35
Rot. Bonds2

About 5-propan-2-yl-1H-pyrazole-3-carbaldehyde

5-propan-2-yl-1H-pyrazole-3-carbaldehyde (PubChem CID 62111500) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 5-propan-2-yl-1H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-propan-2-yl-1H-pyrazole-3-carbaldehyde
PubChem CID62111500
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name5-propan-2-yl-1H-pyrazole-3-carbaldehyde
SMILESCC(C)c1cc(C=O)n[nH]1
InChIInChI=1S/C7H10N2O/c1-5(2)7-3-6(4-10)8-9-7/h3-5H,1-2H3,(H,8,9)
InChIKeySSTDIGBIYSTOET-UHFFFAOYSA-N
XLogP1.35
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1H-pyrazole-3-carbaldehyde?
The IUPAC name of 5-propan-2-yl-1H-pyrazole-3-carbaldehyde (CID 62111500) is 5-propan-2-yl-1H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-propan-2-yl-1H-pyrazole-3-carbaldehyde?
The canonical SMILES for 5-propan-2-yl-1H-pyrazole-3-carbaldehyde is CC(C)c1cc(C=O)n[nH]1.
What is the InChIKey of 5-propan-2-yl-1H-pyrazole-3-carbaldehyde?
The InChIKey is SSTDIGBIYSTOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-5(2)7-3-6(4-10)8-9-7/h3-5H,1-2H3,(H,8,9).
What are the key properties of 5-propan-2-yl-1H-pyrazole-3-carbaldehyde?
5-propan-2-yl-1H-pyrazole-3-carbaldehyde has a molecular weight of 138.17 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 62111500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).