[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate

C19H18N2O3 — CID 42726686

IUPAC[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
SMILESCOCc1cc(OC(=O)c2ccc(C)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C19H18N2O3/c1-14-8-10-15(11-9-14)19(22)24-18-12-16(13-23-2)20-21(18)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3
InChIKeyYWTAFDOYMAAGBK-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.55
Rot. Bonds5

About [3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate

[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate (PubChem CID 42726686) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
PubChem CID42726686
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
SMILESCOCc1cc(OC(=O)c2ccc(C)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C19H18N2O3/c1-14-8-10-15(11-9-14)19(22)24-18-12-16(13-23-2)20-21(18)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3
InChIKeyYWTAFDOYMAAGBK-UHFFFAOYSA-N
XLogP3.55
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-butylbenzoate
CID 42726698
[1-(3,4-dichlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] benzoate
CID 1061709
(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766
[1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate
CID 42727298
[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate
CID 42727058
[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate
CID 42727061
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] benzoate
CID 770808
[1-(4-methylphenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate
CID 1061772
[1-(2,4-dimethylphenyl)-3-propylpyrazol-5-yl] 4-methylbenzoate
CID 770801
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
CID 42657995
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzoate
CID 1061728
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] benzoate
CID 42727968

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate?
The IUPAC name of [3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate (CID 42726686) is [3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate.
What is the SMILES notation for [3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate?
The canonical SMILES for [3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate is COCc1cc(OC(=O)c2ccc(C)cc2)n(-c2ccccc2)n1.
What is the InChIKey of [3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate?
The InChIKey is YWTAFDOYMAAGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14-8-10-15(11-9-14)19(22)24-18-12-16(13-23-2)20-21(18)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3.
What are the key properties of [3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate?
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate has a molecular weight of 322.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate is sourced from PubChem (CID 42726686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).