2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol

C9H14F2N2O2 — CID 141407056

IUPAC2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol
SMILESCC(O)C(CO)c1cn(C)nc1C(F)F
InChIInChI=1S/C9H14F2N2O2/c1-5(15)7(4-14)6-3-13(2)12-8(6)9(10)11/h3,5,7,9,14-15H,4H2,1-2H3
InChIKeyYXTGMTPXEXZWMD-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.81
Rot. Bonds4

About 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol

2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol (PubChem CID 141407056) has the molecular formula C9H14F2N2O2 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol
PubChem CID141407056
Molecular FormulaC9H14F2N2O2
Molecular Weight220.22 g/mol
Exact Mass220.10
IUPAC Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol
SMILESCC(O)C(CO)c1cn(C)nc1C(F)F
InChIInChI=1S/C9H14F2N2O2/c1-5(15)7(4-14)6-3-13(2)12-8(6)9(10)11/h3,5,7,9,14-15H,4H2,1-2H3
InChIKeyYXTGMTPXEXZWMD-UHFFFAOYSA-N
XLogP0.81
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(1,4-dimethyl-1H-pyrazol-3-yl)ethan-1-ol
CID 165723508
2-[1-Cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 75484875
2-[1-Pent-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 99700158
(E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol
CID 101394454
2-Ethyl-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]butan-1-ol
CID 102385481
2-[1-(2-Hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66937928
2-[1-(2-Hydroxyethyl)-5-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66938138
2-(1-(prop-2-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazol-4-yl)ethan-1-ol
CID 91648430
2-(1-Isopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)ethanol
CID 118344007
1-[4-Methyl-1-(trifluoromethyl)pyrazol-3-yl]ethanol
CID 130360620
1-(1,4-Dimethyl-1h-pyrazol-5-yl)-2,2,2-trifluoroethan-1-ol
CID 130527377
2-[3-(Difluoromethyl)-1-ethylpyrazol-4-yl]-2-methylpentane-1,3-diol
CID 141407050

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol?
The IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol (CID 141407056) is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol?
The canonical SMILES for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol is CC(O)C(CO)c1cn(C)nc1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol?
The InChIKey is YXTGMTPXEXZWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O2/c1-5(15)7(4-14)6-3-13(2)12-8(6)9(10)11/h3,5,7,9,14-15H,4H2,1-2H3.
What are the key properties of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol?
2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol has a molecular weight of 220.22 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butane-1,3-diol is sourced from PubChem (CID 141407056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).