[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate

C20H18FN3O3 — CID 9487910

IUPAC[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
SMILESCc1ccc(-n2nc(C)cc2NC(=O)COC(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H18FN3O3/c1-13-7-9-15(10-8-13)24-18(11-14(2)23-24)22-19(25)12-27-20(26)16-5-3-4-6-17(16)21/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyBEELYMHTRBLGMY-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.42
Rot. Bonds5

About [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate

[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate (PubChem CID 9487910) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
PubChem CID9487910
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
SMILESCc1ccc(-n2nc(C)cc2NC(=O)COC(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H18FN3O3/c1-13-7-9-15(10-8-13)24-18(11-14(2)23-24)22-19(25)12-27-20(26)16-5-3-4-6-17(16)21/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyBEELYMHTRBLGMY-UHFFFAOYSA-N
XLogP3.42
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate (CID 9487910) is [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate is Cc1ccc(-n2nc(C)cc2NC(=O)COC(=O)c2ccccc2F)cc1.
What is the InChIKey of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is BEELYMHTRBLGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-13-7-9-15(10-8-13)24-18(11-14(2)23-24)22-19(25)12-27-20(26)16-5-3-4-6-17(16)21/h3-11H,12H2,1-2H3,(H,22,25).
What are the key properties of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate?
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 367.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 9487910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).