4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid

C21H18ClFN2O3 — CID 157228932

IUPAC4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid
SMILESCc1cc(CCC(=O)Cc2ccc(C(=O)O)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H18ClFN2O3/c1-13-9-17(25(24-13)16-4-2-3-15(22)12-16)6-7-18(26)10-14-5-8-19(21(27)28)20(23)11-14/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,27,28)
InChIKeyZRWSBBQRTNHXGX-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.42
Rot. Bonds7

About 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid

4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid (PubChem CID 157228932) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid
PubChem CID157228932
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Name4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid
SMILESCc1cc(CCC(=O)Cc2ccc(C(=O)O)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H18ClFN2O3/c1-13-9-17(25(24-13)16-4-2-3-15(22)12-16)6-7-18(26)10-14-5-8-19(21(27)28)20(23)11-14/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,27,28)
InChIKeyZRWSBBQRTNHXGX-UHFFFAOYSA-N
XLogP4.42
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid (CID 157228932) is 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid is Cc1cc(CCC(=O)Cc2ccc(C(=O)O)c(F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid?
The InChIKey is ZRWSBBQRTNHXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c1-13-9-17(25(24-13)16-4-2-3-15(22)12-16)6-7-18(26)10-14-5-8-19(21(27)28)20(23)11-14/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,27,28).
What are the key properties of 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid?
4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid has a molecular weight of 400.84 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid is sourced from PubChem (CID 157228932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).