[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate

C19H16ClFN2O2 — CID 42727847

IUPAC[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
SMILESCC(C)c1cc(OC(=O)c2ccc(F)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C19H16ClFN2O2/c1-12(2)16-11-18(23(22-16)17-6-4-3-5-15(17)20)25-19(24)13-7-9-14(21)10-8-13/h3-12H,1-2H3
InChIKeySLRUZIKUOXTXLN-UHFFFAOYSA-N
MW358.80 g/mol
LogP5.01
Rot. Bonds4

About [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate

[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate (PubChem CID 42727847) has the molecular formula C19H16ClFN2O2 and a molecular weight of 358.80 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
PubChem CID42727847
Molecular FormulaC19H16ClFN2O2
Molecular Weight358.80 g/mol
Exact Mass358.09
IUPAC Name[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
SMILESCC(C)c1cc(OC(=O)c2ccc(F)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C19H16ClFN2O2/c1-12(2)16-11-18(23(22-16)17-6-4-3-5-15(17)20)25-19(24)13-7-9-14(21)10-8-13/h3-12H,1-2H3
InChIKeySLRUZIKUOXTXLN-UHFFFAOYSA-N
XLogP5.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.80
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
CID 42727351
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] furan-2-carboxylate
CID 42727911
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-1-carboxylate
CID 7296154
[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] benzoate
CID 1061693
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate
CID 42727912
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate
CID 42727372
[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 42726844
[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate
CID 4538299
[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate
CID 42727250
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 2-fluorobenzoate
CID 1061617
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] 4-fluorobenzoate
CID 42727427
1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82376265

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate?
The IUPAC name of [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate (CID 42727847) is [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate.
What is the SMILES notation for [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate?
The canonical SMILES for [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate is CC(C)c1cc(OC(=O)c2ccc(F)cc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate?
The InChIKey is SLRUZIKUOXTXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2/c1-12(2)16-11-18(23(22-16)17-6-4-3-5-15(17)20)25-19(24)13-7-9-14(21)10-8-13/h3-12H,1-2H3.
What are the key properties of [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate?
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate has a molecular weight of 358.80 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate is sourced from PubChem (CID 42727847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).