[1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol

C18H14ClFN2O3 — CID 3392253

IUPAC[1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol
SMILESOCc1cn(-c2ccc(F)c(Cl)c2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14ClFN2O3/c19-14-8-13(2-3-15(14)20)22-9-12(10-23)18(21-22)11-1-4-16-17(7-11)25-6-5-24-16/h1-4,7-9,23H,5-6,10H2
InChIKeyOAVRZGLNCBTNOV-UHFFFAOYSA-N
MW360.77 g/mol
LogP3.60
Rot. Bonds3

About [1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol

[1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol (PubChem CID 3392253) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol
PubChem CID3392253
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Name[1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol
SMILESOCc1cn(-c2ccc(F)c(Cl)c2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14ClFN2O3/c19-14-8-13(2-3-15(14)20)22-9-12(10-23)18(21-22)11-1-4-16-17(7-11)25-6-5-24-16/h1-4,7-9,23H,5-6,10H2
InChIKeyOAVRZGLNCBTNOV-UHFFFAOYSA-N
XLogP3.60
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol with MolForge

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Related Compounds

[1-(4-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methanol
CID 3820549
[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methanol
CID 3799605
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 166384443
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039
4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline
CID 3493540
4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid
CID 59477818
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 55066745
[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methanol
CID 39095867
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde
CID 3695554
(1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol
CID 25377060
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(hydroxymethyl)phenol
CID 174573301
[1-(3-chlorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methanol
CID 5146729

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol (CID 3392253) is [1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol is OCc1cn(-c2ccc(F)c(Cl)c2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol?
The InChIKey is OAVRZGLNCBTNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c19-14-8-13(2-3-15(14)20)22-9-12(10-23)18(21-22)11-1-4-16-17(7-11)25-6-5-24-16/h1-4,7-9,23H,5-6,10H2.
What are the key properties of [1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol?
[1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol has a molecular weight of 360.77 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol is sourced from PubChem (CID 3392253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).