methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate

C21H16ClF5N2O3 — CID 10576504

IUPACmethyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(Cl)c(COCC(F)(F)C(F)(F)F)c2)n1
InChIInChI=1S/C21H16ClF5N2O3/c1-31-19(30)17-10-18(13-5-3-2-4-6-13)29(28-17)15-7-8-16(22)14(9-15)11-32-12-20(23,24)21(25,26)27/h2-10H,11-12H2,1H3
InChIKeyOBIUFTLSYAFNCJ-UHFFFAOYSA-N
MW474.81 g/mol
LogP5.69
Rot. Bonds7

About methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate

methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate (PubChem CID 10576504) has the molecular formula C21H16ClF5N2O3 and a molecular weight of 474.81 g/mol. Its IUPAC name is methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate
PubChem CID10576504
Molecular FormulaC21H16ClF5N2O3
Molecular Weight474.81 g/mol
Exact Mass474.08
IUPAC Namemethyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(Cl)c(COCC(F)(F)C(F)(F)F)c2)n1
InChIInChI=1S/C21H16ClF5N2O3/c1-31-19(30)17-10-18(13-5-3-2-4-6-13)29(28-17)15-7-8-16(22)14(9-15)11-32-12-20(23,24)21(25,26)27/h2-10H,11-12H2,1H3
InChIKeyOBIUFTLSYAFNCJ-UHFFFAOYSA-N
XLogP5.69
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide
CID 10742605
methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate
CID 1477228
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
CID 79150154
1-(4-chlorophenyl)-N-methyl-5-phenylpyrazole-3-carboxamide
CID 164610011
5-(4-carboxyphenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735617
1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 90465420
ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 58345406
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
N'-(2-chlorobenzoyl)-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbohydrazide
CID 55765038
1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate (CID 10576504) is methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate is COC(=O)c1cc(-c2ccccc2)n(-c2ccc(Cl)c(COCC(F)(F)C(F)(F)F)c2)n1.
What is the InChIKey of methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate?
The InChIKey is OBIUFTLSYAFNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF5N2O3/c1-31-19(30)17-10-18(13-5-3-2-4-6-13)29(28-17)15-7-8-16(22)14(9-15)11-32-12-20(23,24)21(25,26)27/h2-10H,11-12H2,1H3.
What are the key properties of methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate?
methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate has a molecular weight of 474.81 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 10576504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).