3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde

C14H14N2O — CID 105405294

IUPAC3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1-n1ccc(C2CC2)n1
InChIInChI=1S/C14H14N2O/c1-10-2-3-11(9-17)8-14(10)16-7-6-13(15-16)12-4-5-12/h2-3,6-9,12H,4-5H2,1H3
InChIKeySKTPDHSLIRBNBW-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.87
Rot. Bonds3

About 3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde

3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde (PubChem CID 105405294) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde
PubChem CID105405294
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1-n1ccc(C2CC2)n1
InChIInChI=1S/C14H14N2O/c1-10-2-3-11(9-17)8-14(10)16-7-6-13(15-16)12-4-5-12/h2-3,6-9,12H,4-5H2,1H3
InChIKeySKTPDHSLIRBNBW-UHFFFAOYSA-N
XLogP2.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
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 3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde?
The IUPAC name of 3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde (CID 105405294) is 3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde.
What is the SMILES notation for 3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde?
The canonical SMILES for 3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde is Cc1ccc(C=O)cc1-n1ccc(C2CC2)n1.
What is the InChIKey of 3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde?
The InChIKey is SKTPDHSLIRBNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-10-2-3-11(9-17)8-14(10)16-7-6-13(15-16)12-4-5-12/h2-3,6-9,12H,4-5H2,1H3.
What are the key properties of 3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde?
3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde has a molecular weight of 226.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylpyrazol-1-yl)-4-methylbenzaldehyde is sourced from PubChem (CID 105405294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).