methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate

C22H20ClFN2O3 — CID 157228933

IUPACmethyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F
InChIInChI=1S/C22H20ClFN2O3/c1-14-10-18(26(25-14)17-5-3-4-16(23)13-17)7-8-19(27)11-15-6-9-20(21(24)12-15)22(28)29-2/h3-6,9-10,12-13H,7-8,11H2,1-2H3
InChIKeyJGIFTYDTCKAVDP-UHFFFAOYSA-N
MW414.86 g/mol
LogP4.50
Rot. Bonds7

About methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate

methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate (PubChem CID 157228933) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate
PubChem CID157228933
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Namemethyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F
InChIInChI=1S/C22H20ClFN2O3/c1-14-10-18(26(25-14)17-5-3-4-16(23)13-17)7-8-19(27)11-15-6-9-20(21(24)12-15)22(28)29-2/h3-6,9-10,12-13H,7-8,11H2,1-2H3
InChIKeyJGIFTYDTCKAVDP-UHFFFAOYSA-N
XLogP4.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate (CID 157228933) is methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate is COC(=O)c1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.
What is the InChIKey of methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate?
The InChIKey is JGIFTYDTCKAVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c1-14-10-18(26(25-14)17-5-3-4-16(23)13-17)7-8-19(27)11-15-6-9-20(21(24)12-15)22(28)29-2/h3-6,9-10,12-13H,7-8,11H2,1-2H3.
What are the key properties of methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate?
methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate has a molecular weight of 414.86 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate is sourced from PubChem (CID 157228933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).