1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine

C11H15F2N3O — CID 99620993

IUPAC1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine
SMILESFC(F)Cn1ccc(NCC2=CCCOC2)n1
InChIInChI=1S/C11H15F2N3O/c12-10(13)7-16-4-3-11(15-16)14-6-9-2-1-5-17-8-9/h2-4,10H,1,5-8H2,(H,14,15)
InChIKeyLMTNDLAWDMMFAF-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.91
Rot. Bonds5

About 1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine

1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine (PubChem CID 99620993) has the molecular formula C11H15F2N3O and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine
PubChem CID99620993
Molecular FormulaC11H15F2N3O
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine
SMILESFC(F)Cn1ccc(NCC2=CCCOC2)n1
InChIInChI=1S/C11H15F2N3O/c12-10(13)7-16-4-3-11(15-16)14-6-9-2-1-5-17-8-9/h2-4,10H,1,5-8H2,(H,14,15)
InChIKeyLMTNDLAWDMMFAF-UHFFFAOYSA-N
XLogP1.91
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine?
The IUPAC name of 1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine (CID 99620993) is 1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine is FC(F)Cn1ccc(NCC2=CCCOC2)n1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine?
The InChIKey is LMTNDLAWDMMFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O/c12-10(13)7-16-4-3-11(15-16)14-6-9-2-1-5-17-8-9/h2-4,10H,1,5-8H2,(H,14,15).
What are the key properties of 1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine?
1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine has a molecular weight of 243.26 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazol-3-amine is sourced from PubChem (CID 99620993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).