2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine

C12H19F2N3O — CID 114255592

IUPAC2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine
SMILESCOc1cc(C(N)CC2CCC(F)(F)C2)nn1C
InChIInChI=1S/C12H19F2N3O/c1-17-11(18-2)6-10(16-17)9(15)5-8-3-4-12(13,14)7-8/h6,8-9H,3-5,7,15H2,1-2H3
InChIKeyKLAVFKAHLROYCE-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.25
Rot. Bonds4

About 2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine

2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine (PubChem CID 114255592) has the molecular formula C12H19F2N3O and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine
PubChem CID114255592
Molecular FormulaC12H19F2N3O
Molecular Weight259.30 g/mol
Exact Mass259.15
IUPAC Name2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine
SMILESCOc1cc(C(N)CC2CCC(F)(F)C2)nn1C
InChIInChI=1S/C12H19F2N3O/c1-17-11(18-2)6-10(16-17)9(15)5-8-3-4-12(13,14)7-8/h6,8-9H,3-5,7,15H2,1-2H3
InChIKeyKLAVFKAHLROYCE-UHFFFAOYSA-N
XLogP2.25
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of 2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine (CID 114255592) is 2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for 2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine is COc1cc(C(N)CC2CCC(F)(F)C2)nn1C.
What is the InChIKey of 2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine?
The InChIKey is KLAVFKAHLROYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O/c1-17-11(18-2)6-10(16-17)9(15)5-8-3-4-12(13,14)7-8/h6,8-9H,3-5,7,15H2,1-2H3.
What are the key properties of 2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine?
2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine has a molecular weight of 259.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclopentyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 114255592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).