2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine

C12H16FN3S — CID 121213845

IUPAC2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine
SMILESCNCCc1cn(CCF)nc1-c1cccs1
InChIInChI=1S/C12H16FN3S/c1-14-6-4-10-9-16(7-5-13)15-12(10)11-3-2-8-17-11/h2-3,8-9,14H,4-7H2,1H3
InChIKeyDLUXAVZYYCKQCE-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.34
Rot. Bonds6

About 2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine

2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine (PubChem CID 121213845) has the molecular formula C12H16FN3S and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine
PubChem CID121213845
Molecular FormulaC12H16FN3S
Molecular Weight253.35 g/mol
Exact Mass253.10
IUPAC Name2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine
SMILESCNCCc1cn(CCF)nc1-c1cccs1
InChIInChI=1S/C12H16FN3S/c1-14-6-4-10-9-16(7-5-13)15-12(10)11-3-2-8-17-11/h2-3,8-9,14H,4-7H2,1H3
InChIKeyDLUXAVZYYCKQCE-UHFFFAOYSA-N
XLogP2.34
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine?
The IUPAC name of 2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine (CID 121213845) is 2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine is CNCCc1cn(CCF)nc1-c1cccs1.
What is the InChIKey of 2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine?
The InChIKey is DLUXAVZYYCKQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3S/c1-14-6-4-10-9-16(7-5-13)15-12(10)11-3-2-8-17-11/h2-3,8-9,14H,4-7H2,1H3.
What are the key properties of 2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine?
2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine has a molecular weight of 253.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroethyl)-3-thiophen-2-ylpyrazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 121213845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).