[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate

C18H14ClFN2O3 — CID 42727058

IUPAC[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate
SMILESCOCc1cc(OC(=O)c2cccc(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H14ClFN2O3/c1-24-11-15-10-17(22(21-15)16-7-3-5-13(19)9-16)25-18(23)12-4-2-6-14(20)8-12/h2-10H,11H2,1H3
InChIKeyTXEMRYRNOOGUQV-UHFFFAOYSA-N
MW360.77 g/mol
LogP4.03
Rot. Bonds5

About [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate

[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate (PubChem CID 42727058) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate
PubChem CID42727058
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Name[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate
SMILESCOCc1cc(OC(=O)c2cccc(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H14ClFN2O3/c1-24-11-15-10-17(22(21-15)16-7-3-5-13(19)9-16)25-18(23)12-4-2-6-14(20)8-12/h2-10H,11H2,1H3
InChIKeyTXEMRYRNOOGUQV-UHFFFAOYSA-N
XLogP4.03
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate
CID 42727061
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] 3-fluorobenzoate
CID 42727436
[1-(3,4-dichlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] benzoate
CID 1061709
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] benzoate
CID 42727968
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
CID 42726686
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-butylbenzoate
CID 42726698
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] 4-fluorobenzoate
CID 42727427
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] benzoate
CID 770808
[2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate
CID 1061852
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate
CID 1061718
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
CID 89364818
methyl 3-fluorobenzoate
CID 521184

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate?
The IUPAC name of [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate (CID 42727058) is [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate.
What is the SMILES notation for [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate?
The canonical SMILES for [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate is COCc1cc(OC(=O)c2cccc(F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate?
The InChIKey is TXEMRYRNOOGUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c1-24-11-15-10-17(22(21-15)16-7-3-5-13(19)9-16)25-18(23)12-4-2-6-14(20)8-12/h2-10H,11H2,1H3.
What are the key properties of [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate?
[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate has a molecular weight of 360.77 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate is sourced from PubChem (CID 42727058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).