(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C23H15Cl2FN2O2 — CID 2434999

IUPAC(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H15Cl2FN2O2/c24-20-7-4-8-21(25)19(20)14-30-23(29)18-13-28(17-5-2-1-3-6-17)27-22(18)15-9-11-16(26)12-10-15/h1-13H,14H2
InChIKeyNGELFMGEBBAIEP-UHFFFAOYSA-N
MW441.29 g/mol
LogP6.34
Rot. Bonds5

About (2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 2434999) has the molecular formula C23H15Cl2FN2O2 and a molecular weight of 441.29 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID2434999
Molecular FormulaC23H15Cl2FN2O2
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H15Cl2FN2O2/c24-20-7-4-8-21(25)19(20)14-30-23(29)18-13-28(17-5-2-1-3-6-17)27-22(18)15-9-11-16(26)12-10-15/h1-13H,14H2
InChIKeyNGELFMGEBBAIEP-UHFFFAOYSA-N
XLogP6.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.29
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
CID 4661548
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 135729921
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 9491328
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820496
(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3882566
(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842156
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4787734
(2-amino-2-oxoethyl) 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726954
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
[(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 7842037
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820503

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 2434999) is (2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(OCc1c(Cl)cccc1Cl)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of (2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is NGELFMGEBBAIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2FN2O2/c24-20-7-4-8-21(25)19(20)14-30-23(29)18-13-28(17-5-2-1-3-6-17)27-22(18)15-9-11-16(26)12-10-15/h1-13H,14H2.
What are the key properties of (2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 441.29 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2434999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).