1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol

C11H18F2N2O2 — CID 103147843

IUPAC1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol
SMILESCn1cc(CCC(O)CCOCC(F)F)cn1
InChIInChI=1S/C11H18F2N2O2/c1-15-7-9(6-14-15)2-3-10(16)4-5-17-8-11(12)13/h6-7,10-11,16H,2-5,8H2,1H3
InChIKeyYLZVSWLKBJLDND-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.39
Rot. Bonds8

About 1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol

1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol (PubChem CID 103147843) has the molecular formula C11H18F2N2O2 and a molecular weight of 248.27 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol
PubChem CID103147843
Molecular FormulaC11H18F2N2O2
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol
SMILESCn1cc(CCC(O)CCOCC(F)F)cn1
InChIInChI=1S/C11H18F2N2O2/c1-15-7-9(6-14-15)2-3-10(16)4-5-17-8-11(12)13/h6-7,10-11,16H,2-5,8H2,1H3
InChIKeyYLZVSWLKBJLDND-UHFFFAOYSA-N
XLogP1.39
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol?
The IUPAC name of 1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol (CID 103147843) is 1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol?
The canonical SMILES for 1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol is Cn1cc(CCC(O)CCOCC(F)F)cn1.
What is the InChIKey of 1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol?
The InChIKey is YLZVSWLKBJLDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O2/c1-15-7-9(6-14-15)2-3-10(16)4-5-17-8-11(12)13/h6-7,10-11,16H,2-5,8H2,1H3.
What are the key properties of 1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol?
1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol has a molecular weight of 248.27 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol is sourced from PubChem (CID 103147843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).