5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde

C16H20N2O2 — CID 43122073

IUPAC5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCCC(C)c1ccccc1Oc1c(C=O)c(C)nn1C
InChIInChI=1S/C16H20N2O2/c1-5-11(2)13-8-6-7-9-15(13)20-16-14(10-19)12(3)17-18(16)4/h6-11H,5H2,1-4H3
InChIKeyKVNXURWAXIYEHO-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.85
Rot. Bonds5

About 5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde

5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 43122073) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID43122073
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCCC(C)c1ccccc1Oc1c(C=O)c(C)nn1C
InChIInChI=1S/C16H20N2O2/c1-5-11(2)13-8-6-7-9-15(13)20-16-14(10-19)12(3)17-18(16)4/h6-11H,5H2,1-4H3
InChIKeyKVNXURWAXIYEHO-UHFFFAOYSA-N
XLogP3.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde
CID 46398481
5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
CID 107743456
(E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 43364348
1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde
CID 103284063
5-(3-ethyl-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 170253834
methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638231
1-[5-(2-ethoxyphenoxy)-1,3-dimethylpyrazol-4-yl]propan-2-amine
CID 63817513
1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde
CID 86155316
5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 28951562
1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]propan-1-amine
CID 112678493
[3-(2-butan-2-ylphenoxy)-5,6-dimethylpyridazin-4-yl]methanamine
CID 61097824
2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde
CID 124562964

Frequently Asked Questions

What is the IUPAC name of 5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde (CID 43122073) is 5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde is CCC(C)c1ccccc1Oc1c(C=O)c(C)nn1C.
What is the InChIKey of 5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is KVNXURWAXIYEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-11(2)13-8-6-7-9-15(13)20-16-14(10-19)12(3)17-18(16)4/h6-11H,5H2,1-4H3.
What are the key properties of 5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 272.35 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43122073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).