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

C16H17FN2OS — CID 65456174

IUPAC1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2nn(C(C)C3CC3)cc2C=O)cc1F
InChIInChI=1S/C16H17FN2OS/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
InChIKeyNWOTYTJUHYOMRW-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.19
Rot. Bonds5

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

1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde (PubChem CID 65456174) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde
PubChem CID65456174
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2nn(C(C)C3CC3)cc2C=O)cc1F
InChIInChI=1S/C16H17FN2OS/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
InChIKeyNWOTYTJUHYOMRW-UHFFFAOYSA-N
XLogP4.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde (CID 65456174) is 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde is CSc1ccc(-c2nn(C(C)C3CC3)cc2C=O)cc1F.
What is the InChIKey of 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is NWOTYTJUHYOMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/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-methylsulfanylphenyl)pyrazole-4-carbaldehyde?
1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylsulfanylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 304.39 g/mol, XLogP of 4.19, 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-methylsulfanylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 65456174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).