[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate

C23H16F2N2O2 — CID 4661548

IUPAC[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
SMILESO=C(OCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C23H16F2N2O2/c24-18-12-10-16(11-13-18)22-17(14-27(26-22)19-6-2-1-3-7-19)15-29-23(28)20-8-4-5-9-21(20)25/h1-14H,15H2
InChIKeySLMFCDYCBILWNT-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.17
Rot. Bonds5

About [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate

[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate (PubChem CID 4661548) has the molecular formula C23H16F2N2O2 and a molecular weight of 390.39 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
PubChem CID4661548
Molecular FormulaC23H16F2N2O2
Molecular Weight390.39 g/mol
Exact Mass390.12
IUPAC Name[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
SMILESO=C(OCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C23H16F2N2O2/c24-18-12-10-16(11-13-18)22-17(14-27(26-22)19-6-2-1-3-7-19)15-29-23(28)20-8-4-5-9-21(20)25/h1-14H,15H2
InChIKeySLMFCDYCBILWNT-UHFFFAOYSA-N
XLogP5.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 27270686
(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2434999
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate
CID 7697736
(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
CID 2119337
(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate
CID 4846573
(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3470522
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 135729921
(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55392353
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide
CID 24516164
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4787734

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate?
The IUPAC name of [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate (CID 4661548) is [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate is O=C(OCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1F.
What is the InChIKey of [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate?
The InChIKey is SLMFCDYCBILWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O2/c24-18-12-10-16(11-13-18)22-17(14-27(26-22)19-6-2-1-3-7-19)15-29-23(28)20-8-4-5-9-21(20)25/h1-14H,15H2.
What are the key properties of [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate?
[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate has a molecular weight of 390.39 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate is sourced from PubChem (CID 4661548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).