1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine

C9H16FN3 — CID 80695136

IUPAC1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cnn(CCF)c1
InChIInChI=1S/C9H16FN3/c1-2-9(11)5-8-6-12-13(7-8)4-3-10/h6-7,9H,2-5,11H2,1H3
InChIKeyJMLJWQLCBPQHAK-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.13
Rot. Bonds5

About 1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine

1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine (PubChem CID 80695136) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine
PubChem CID80695136
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cnn(CCF)c1
InChIInChI=1S/C9H16FN3/c1-2-9(11)5-8-6-12-13(7-8)4-3-10/h6-7,9H,2-5,11H2,1H3
InChIKeyJMLJWQLCBPQHAK-UHFFFAOYSA-N
XLogP1.13
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine (CID 80695136) is 1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine is CCC(N)Cc1cnn(CCF)c1.
What is the InChIKey of 1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine?
The InChIKey is JMLJWQLCBPQHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-2-9(11)5-8-6-12-13(7-8)4-3-10/h6-7,9H,2-5,11H2,1H3.
What are the key properties of 1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine?
1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine has a molecular weight of 185.25 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoroethyl)pyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 80695136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).