1-(4-butylphenyl)pyrazole-4-carbaldehyde

C14H16N2O — CID 26183395

IUPAC1-(4-butylphenyl)pyrazole-4-carbaldehyde
SMILESCCCCc1ccc(-n2cc(C=O)cn2)cc1
InChIInChI=1S/C14H16N2O/c1-2-3-4-12-5-7-14(8-6-12)16-10-13(11-17)9-15-16/h5-11H,2-4H2,1H3
InChIKeyYWQVXGIBKUUUGG-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.03
Rot. Bonds5

About 1-(4-butylphenyl)pyrazole-4-carbaldehyde

1-(4-butylphenyl)pyrazole-4-carbaldehyde (PubChem CID 26183395) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(4-butylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-butylphenyl)pyrazole-4-carbaldehyde
PubChem CID26183395
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-(4-butylphenyl)pyrazole-4-carbaldehyde
SMILESCCCCc1ccc(-n2cc(C=O)cn2)cc1
InChIInChI=1S/C14H16N2O/c1-2-3-4-12-5-7-14(8-6-12)16-10-13(11-17)9-15-16/h5-11H,2-4H2,1H3
InChIKeyYWQVXGIBKUUUGG-UHFFFAOYSA-N
XLogP3.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)pyrazole-4-carboxylic acid
CID 82365506
1-(4-butylphenyl)-3-(1-phenylpyrazol-4-yl)urea
CID 153390159
ethane;4-pentylbenzaldehyde
CID 143882863
4-(4-butylphenoxy)benzaldehyde
CID 10824839
1-(4-propylphenyl)triazole-4-carbaldehyde
CID 66215014
4-hexyl-1-(4-methoxyphenyl)pyrazole
CID 122206793
1-(4-butylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
CID 82420645
3-[1-(4-methylphenyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62718617
4-(4-chloropyrazol-1-yl)benzaldehyde
CID 61034878
1-(4-butylphenyl)-4-(chloromethyl)triazole
CID 55066853
4-cyclopropyl-1-(4-propylphenyl)pyrazole
CID 177016699
4-[1-(4-butylphenyl)ethenyl]benzaldehyde
CID 87673195

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-butylphenyl)pyrazole-4-carbaldehyde (CID 26183395) is 1-(4-butylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-butylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-butylphenyl)pyrazole-4-carbaldehyde is CCCCc1ccc(-n2cc(C=O)cn2)cc1.
What is the InChIKey of 1-(4-butylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is YWQVXGIBKUUUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-2-3-4-12-5-7-14(8-6-12)16-10-13(11-17)9-15-16/h5-11H,2-4H2,1H3.
What are the key properties of 1-(4-butylphenyl)pyrazole-4-carbaldehyde?
1-(4-butylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 228.30 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 26183395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).