(Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine

C14H16FN3S — CID 142417319

IUPAC(Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine
SMILESCSc1cccc(-c2cnn(C/C(F)=C/CN)c2)c1
InChIInChI=1S/C14H16FN3S/c1-19-14-4-2-3-11(7-14)12-8-17-18(9-12)10-13(15)5-6-16/h2-5,7-9H,6,10,16H2,1H3/b13-5-
InChIKeyIKUJKWNQOFNYFP-ACAGNQJTSA-N
MW277.37 g/mol
LogP3.08
Rot. Bonds5

About (Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine

(Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine (PubChem CID 142417319) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine
PubChem CID142417319
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name(Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine
SMILESCSc1cccc(-c2cnn(C/C(F)=C/CN)c2)c1
InChIInChI=1S/C14H16FN3S/c1-19-14-4-2-3-11(7-14)12-8-17-18(9-12)10-13(15)5-6-16/h2-5,7-9H,6,10,16H2,1H3/b13-5-
InChIKeyIKUJKWNQOFNYFP-ACAGNQJTSA-N
XLogP3.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine?
The IUPAC name of (Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine (CID 142417319) is (Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine.
What is the SMILES notation for (Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine?
The canonical SMILES for (Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine is CSc1cccc(-c2cnn(C/C(F)=C/CN)c2)c1.
What is the InChIKey of (Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine?
The InChIKey is IKUJKWNQOFNYFP-ACAGNQJTSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-19-14-4-2-3-11(7-14)12-8-17-18(9-12)10-13(15)5-6-16/h2-5,7-9H,6,10,16H2,1H3/b13-5-.
What are the key properties of (Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine?
(Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine has a molecular weight of 277.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-4-[4-(3-methylsulfanylphenyl)pyrazol-1-yl]but-2-en-1-amine is sourced from PubChem (CID 142417319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).