1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol

C8H12F2N2O — CID 103008487

IUPAC1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol
SMILESCn1cc(CCC(O)C(F)F)cn1
InChIInChI=1S/C8H12F2N2O/c1-12-5-6(4-11-12)2-3-7(13)8(9)10/h4-5,7-8,13H,2-3H2,1H3
InChIKeyOHJRHFNMIBARNW-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.98
Rot. Bonds4

About 1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol

1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol (PubChem CID 103008487) has the molecular formula C8H12F2N2O and a molecular weight of 190.19 g/mol. Its IUPAC name is 1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol
PubChem CID103008487
Molecular FormulaC8H12F2N2O
Molecular Weight190.19 g/mol
Exact Mass190.09
IUPAC Name1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol
SMILESCn1cc(CCC(O)C(F)F)cn1
InChIInChI=1S/C8H12F2N2O/c1-12-5-6(4-11-12)2-3-7(13)8(9)10/h4-5,7-8,13H,2-3H2,1H3
InChIKeyOHJRHFNMIBARNW-UHFFFAOYSA-N
XLogP0.98
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol?
The IUPAC name of 1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol (CID 103008487) is 1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol.
What is the SMILES notation for 1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol?
The canonical SMILES for 1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol is Cn1cc(CCC(O)C(F)F)cn1.
What is the InChIKey of 1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol?
The InChIKey is OHJRHFNMIBARNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O/c1-12-5-6(4-11-12)2-3-7(13)8(9)10/h4-5,7-8,13H,2-3H2,1H3.
What are the key properties of 1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol?
1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol has a molecular weight of 190.19 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-(1-methylpyrazol-4-yl)butan-2-ol is sourced from PubChem (CID 103008487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).