(1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol

C6H7Cl3N2O — CID 95969833

IUPAC(1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc([C@@H](O)C(Cl)(Cl)Cl)cn1
InChIInChI=1S/C6H7Cl3N2O/c1-11-3-4(2-10-11)5(12)6(7,8)9/h2-3,5,12H,1H3/t5-/m1/s1
InChIKeyZAFWLEBYKKUUBH-RXMQYKEDSA-N
MW229.49 g/mol
LogP1.82
Rot. Bonds1

About (1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol

(1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol (PubChem CID 95969833) has the molecular formula C6H7Cl3N2O and a molecular weight of 229.49 g/mol. Its IUPAC name is (1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name(1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol
PubChem CID95969833
Molecular FormulaC6H7Cl3N2O
Molecular Weight229.49 g/mol
Exact Mass227.96
IUPAC Name(1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc([C@@H](O)C(Cl)(Cl)Cl)cn1
InChIInChI=1S/C6H7Cl3N2O/c1-11-3-4(2-10-11)5(12)6(7,8)9/h2-3,5,12H,1H3/t5-/m1/s1
InChIKeyZAFWLEBYKKUUBH-RXMQYKEDSA-N
XLogP1.82
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.49
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)-2-methyl-1-(1-methylpyrazol-4-yl)propan-1-ol
CID 79051966
2-ethoxy-2-methyl-1-(1-methylpyrazol-4-yl)butan-1-ol
CID 116752121
(1S)-1-(1-methylpyrazol-4-yl)prop-2-yn-1-ol
CID 130563311
(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol
CID 61088026
3,4,4-trimethyl-1-(1-methylpyrazol-4-yl)pentan-1-ol
CID 114981879
1-adamantyl-(1-methylpyrazol-4-yl)methanol
CID 61088213
2-methyl-1-(1-methylpyrazol-4-yl)butan-1-ol
CID 61088216
(2-fluorophenyl)-(1-methylpyrazol-4-yl)methanol
CID 61088379
1-(1-methylpyrazol-4-yl)pentane-1,2-diol
CID 103454881
1-amino-1-(1-methylpyrazol-4-yl)butan-2-ol
CID 82412738
(1-methylcyclohexyl)-(1-methylpyrazol-4-yl)methanol
CID 106830809
azetidin-3-yl-(1-methylpyrazol-4-yl)methanol
CID 130510223

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol?
The IUPAC name of (1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol (CID 95969833) is (1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol.
What is the SMILES notation for (1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol?
The canonical SMILES for (1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol is Cn1cc([C@@H](O)C(Cl)(Cl)Cl)cn1.
What is the InChIKey of (1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol?
The InChIKey is ZAFWLEBYKKUUBH-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H7Cl3N2O/c1-11-3-4(2-10-11)5(12)6(7,8)9/h2-3,5,12H,1H3/t5-/m1/s1.
What are the key properties of (1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol?
(1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol has a molecular weight of 229.49 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2,2-trichloro-1-(1-methylpyrazol-4-yl)ethanol is sourced from PubChem (CID 95969833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).