5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde

C14H14N2O — CID 121212670

IUPAC5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)n[nH]c1C1CCC1
InChIInChI=1S/C14H14N2O/c17-9-12-13(10-5-2-1-3-6-10)15-16-14(12)11-7-4-8-11/h1-3,5-6,9,11H,4,7-8H2,(H,15,16)
InChIKeyRVNIYEZEFRCACT-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.16
Rot. Bonds3

About 5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde

5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde (PubChem CID 121212670) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde
PubChem CID121212670
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)n[nH]c1C1CCC1
InChIInChI=1S/C14H14N2O/c17-9-12-13(10-5-2-1-3-6-10)15-16-14(12)11-7-4-8-11/h1-3,5-6,9,11H,4,7-8H2,(H,15,16)
InChIKeyRVNIYEZEFRCACT-UHFFFAOYSA-N
XLogP3.16
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-3-pyridin-4-yl-1H-pyrazole-4-carbaldehyde
CID 121212213
5-cyclopentyl-3-thiophen-2-yl-1H-pyrazole-4-carbaldehyde
CID 121212345
2-(5-cyclopentyl-3-phenyl-1H-pyrazol-4-yl)-N-hydroxyacetamide
CID 155737889
2-(5-cyclohexyl-3-phenyl-1H-pyrazol-4-yl)-N-hydroxyacetamide
CID 155397195
3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde
CID 83913168
2-cyclopentyl-5-phenyl-1H-indole-3-carbaldehyde
CID 3828993
4-(3-chlorophenyl)-5-cyclopropyl-3-phenyl-1H-pyrazole
CID 141270020
5-cyclohexyl-4-phenyl-1H-imidazole
CID 148619969
N-(5-cyclopropyl-3-phenyl-1H-pyrazol-4-yl)-2-methoxyacetamide
CID 42687630
5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole-4-carboxylic acid
CID 121212574
(5-cyclobutyl-3-pyridin-3-yl-1H-pyrazol-4-yl)methanol
CID 121212148
ethane;4-(3-phenyl-5-piperidin-4-yl-1H-pyrazol-4-yl)pyridine
CID 91131367

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde (CID 121212670) is 5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde is O=Cc1c(-c2ccccc2)n[nH]c1C1CCC1.
What is the InChIKey of 5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is RVNIYEZEFRCACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c17-9-12-13(10-5-2-1-3-6-10)15-16-14(12)11-7-4-8-11/h1-3,5-6,9,11H,4,7-8H2,(H,15,16).
What are the key properties of 5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde?
5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 226.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-3-phenyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 121212670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).