1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde

C16H17FN2O2 — CID 61271312

IUPAC1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(C(C)C3CC3)cc2C=O)cc1F
InChIInChI=1S/C16H17FN2O2/c1-10(11-3-4-11)19-8-13(9-20)16(18-19)12-5-6-15(21-2)14(17)7-12/h5-11H,3-4H2,1-2H3
InChIKeyDMKGNIJRJURRLS-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.48
Rot. Bonds5

About 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde

1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde (PubChem CID 61271312) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde
PubChem CID61271312
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(C(C)C3CC3)cc2C=O)cc1F
InChIInChI=1S/C16H17FN2O2/c1-10(11-3-4-11)19-8-13(9-20)16(18-19)12-5-6-15(21-2)14(17)7-12/h5-11H,3-4H2,1-2H3
InChIKeyDMKGNIJRJURRLS-UHFFFAOYSA-N
XLogP3.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.48
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-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde
CID 65456174
1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde
CID 79819997
1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde
CID 63750608
3-(5-bromo-3-fluoro-2-pyridinyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
CID 114798217
3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
CID 82773879
3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82880118
1-(1-cyclopropylethyl)-3-thieno[3,2-b]thiophen-5-ylpyrazole-4-carbaldehyde
CID 81473887
1-(1-cyclopropylethyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde
CID 61270554
1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde
CID 63162885
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde
CID 61270717
3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
CID 107354867
3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
CID 114910218

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde (CID 61271312) is 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde is COc1ccc(-c2nn(C(C)C3CC3)cc2C=O)cc1F.
What is the InChIKey of 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde?
The InChIKey is DMKGNIJRJURRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-10(11-3-4-11)19-8-13(9-20)16(18-19)12-5-6-15(21-2)14(17)7-12/h5-11H,3-4H2,1-2H3.
What are the key properties of 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde?
1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde has a molecular weight of 288.32 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61271312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).