1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol

C13H22F2N2O2 — CID 103147693

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol
SMILESCCC(C)n1ccc(CC(O)CCOCC(F)F)n1
InChIInChI=1S/C13H22F2N2O2/c1-3-10(2)17-6-4-11(16-17)8-12(18)5-7-19-9-13(14)15/h4,6,10,12-13,18H,3,5,7-9H2,1-2H3
InChIKeyLMZPBQJAQHQTOR-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.43
Rot. Bonds9

About 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol

1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol (PubChem CID 103147693) has the molecular formula C13H22F2N2O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol
PubChem CID103147693
Molecular FormulaC13H22F2N2O2
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol
SMILESCCC(C)n1ccc(CC(O)CCOCC(F)F)n1
InChIInChI=1S/C13H22F2N2O2/c1-3-10(2)17-6-4-11(16-17)8-12(18)5-7-19-9-13(14)15/h4,6,10,12-13,18H,3,5,7-9H2,1-2H3
InChIKeyLMZPBQJAQHQTOR-UHFFFAOYSA-N
XLogP2.43
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.43
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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Related Compounds

2-(1-methyl-1H-pyrazol-3-yl)ethan-1-ol
CID 22611360
2-[1-(propan-2-yl)-1H-pyrazol-5-yl]ethan-1-ol
CID 83390687
5,5-Difluoro-2-[2-(2-methoxyethoxymethyl)pyrazol-3-yl]cyclohexan-1-ol
CID 89962446
(1S*,2R*)-5,5-Difluoro-2-{1-[(2-methoxyethoxy)methyl]-1H-pyrazol-5-yl}cyclohexanol
CID 89962450
4,4-Difluoro-2-(2-methylpyrazol-3-yl)cyclopentan-1-ol
CID 89962693
(1S*,2R*)-4,4-Difluoro-2-(1-methyl-1H-pyrazol-5-yl)cyclopentanol
CID 89962695
(1S,2R)-5,5-Difluoro-2-(1-methyl-1H-pyrazol-5-yl)cyclohexanol
CID 89962726
4,4-Difluoro-2-(2-methylpyrazol-3-yl)cyclohexan-1-ol
CID 89963010
(1S*,2R*)-4,4-Difluoro-2-(1-methyl-1H-pyrazol-5-yl)cyclohexanol
CID 89963011
5,5-Difluoro-2-(2-methylpyrazol-3-yl)cyclohexan-1-ol
CID 89963152
4,4-Difluoro-2-[2-(2-methoxyethoxymethyl)pyrazol-3-yl]cyclohexan-1-ol
CID 89963375
(1S*,2R*)-4,4-Difluoro-2-[1-[(2-methoxyethoxy)methyl]-1H-pyrazol-5-yl]cyclohexanol
CID 89963376

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol (CID 103147693) is 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol is CCC(C)n1ccc(CC(O)CCOCC(F)F)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol?
The InChIKey is LMZPBQJAQHQTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O2/c1-3-10(2)17-6-4-11(16-17)8-12(18)5-7-19-9-13(14)15/h4,6,10,12-13,18H,3,5,7-9H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol?
1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol has a molecular weight of 276.33 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2-difluoroethoxy)butan-2-ol is sourced from PubChem (CID 103147693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).