[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate

C20H18F2N2O3 — CID 44537804

IUPAC[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate
SMILESCOc1ccc(Cn2nc(C)cc2OC(=O)c2c(F)ccc(C)c2F)cc1
InChIInChI=1S/C20H18F2N2O3/c1-12-4-9-16(21)18(19(12)22)20(25)27-17-10-13(2)23-24(17)11-14-5-7-15(26-3)8-6-14/h4-10H,11H2,1-3H3
InChIKeyUINJFWAGNZCLIK-UHFFFAOYSA-N
MW372.37 g/mol
LogP4.05
Rot. Bonds5

About [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate

[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate (PubChem CID 44537804) has the molecular formula C20H18F2N2O3 and a molecular weight of 372.37 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate
PubChem CID44537804
Molecular FormulaC20H18F2N2O3
Molecular Weight372.37 g/mol
Exact Mass372.13
IUPAC Name[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate
SMILESCOc1ccc(Cn2nc(C)cc2OC(=O)c2c(F)ccc(C)c2F)cc1
InChIInChI=1S/C20H18F2N2O3/c1-12-4-9-16(21)18(19(12)22)20(25)27-17-10-13(2)23-24(17)11-14-5-7-15(26-3)8-6-14/h4-10H,11H2,1-3H3
InChIKeyUINJFWAGNZCLIK-UHFFFAOYSA-N
XLogP4.05
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate (CID 44537804) is [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate is COc1ccc(Cn2nc(C)cc2OC(=O)c2c(F)ccc(C)c2F)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate?
The InChIKey is UINJFWAGNZCLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O3/c1-12-4-9-16(21)18(19(12)22)20(25)27-17-10-13(2)23-24(17)11-14-5-7-15(26-3)8-6-14/h4-10H,11H2,1-3H3.
What are the key properties of [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate?
[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate has a molecular weight of 372.37 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate is sourced from PubChem (CID 44537804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).