1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol

C12H11ClF2N2O — CID 115780481

IUPAC1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(CC(O)c2cc(F)c(Cl)cc2F)cn1
InChIInChI=1S/C12H11ClF2N2O/c1-17-6-7(5-16-17)2-12(18)8-3-11(15)9(13)4-10(8)14/h3-6,12,18H,2H2,1H3
InChIKeyVZTNMMRGNHRRGU-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.63
Rot. Bonds3

About 1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol

1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol (PubChem CID 115780481) has the molecular formula C12H11ClF2N2O and a molecular weight of 272.68 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol
PubChem CID115780481
Molecular FormulaC12H11ClF2N2O
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(CC(O)c2cc(F)c(Cl)cc2F)cn1
InChIInChI=1S/C12H11ClF2N2O/c1-17-6-7(5-16-17)2-12(18)8-3-11(15)9(13)4-10(8)14/h3-6,12,18H,2H2,1H3
InChIKeyVZTNMMRGNHRRGU-UHFFFAOYSA-N
XLogP2.63
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 81304810
1-(2,3-dichlorophenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 63895824
2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol
CID 115780286
1-(2-bromo-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 115780374
1-(4-chloro-2,5-difluorophenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanol
CID 115813604
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 115808682
1-(4-chloro-2,5-difluorophenyl)-2-(3-chloro-4-pyridinyl)ethanol
CID 112655781
1-(2,4-dibromophenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 107947322
1-(4-chloro-2,5-difluorophenyl)butan-1-ol
CID 115780952
2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450253
1-(4-chloro-2,5-difluorophenyl)-2-(2,6-dimethylphenyl)ethanol
CID 115828495
1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol
CID 115816497

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol (CID 115780481) is 1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol is Cn1cc(CC(O)c2cc(F)c(Cl)cc2F)cn1.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol?
The InChIKey is VZTNMMRGNHRRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O/c1-17-6-7(5-16-17)2-12(18)8-3-11(15)9(13)4-10(8)14/h3-6,12,18H,2H2,1H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol?
1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol has a molecular weight of 272.68 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol is sourced from PubChem (CID 115780481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).