ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate

C19H20ClF5N2O3 — CID 146287347

IUPACethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(CCCC(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C19H20ClF5N2O3/c1-3-27-16(14(20)15(26-27)17(28)29-4-2)12-8-7-11(6-5-9-19(23,24)25)10-13(12)30-18(21)22/h7-8,10,18H,3-6,9H2,1-2H3
InChIKeyQMYAPFVTNGPCSB-UHFFFAOYSA-N
MW454.82 g/mol
LogP5.89
Rot. Bonds9

About ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate

ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate (PubChem CID 146287347) has the molecular formula C19H20ClF5N2O3 and a molecular weight of 454.82 g/mol. Its IUPAC name is ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate
PubChem CID146287347
Molecular FormulaC19H20ClF5N2O3
Molecular Weight454.82 g/mol
Exact Mass454.11
IUPAC Nameethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(CCCC(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C19H20ClF5N2O3/c1-3-27-16(14(20)15(26-27)17(28)29-4-2)12-8-7-11(6-5-9-19(23,24)25)10-13(12)30-18(21)22/h7-8,10,18H,3-6,9H2,1-2H3
InChIKeyQMYAPFVTNGPCSB-UHFFFAOYSA-N
XLogP5.89
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.82
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 5-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 18326236
Ethyl 1-(3-Chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxylate
CID 58277354
Ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxylate
CID 58277396
Ethyl 2-(3-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 58906955
Ethyl 2-benzyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 58906988
Ethyl 2-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 58907013
Ethyl 2-prop-2-enyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 58907027
ethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxylate
CID 66777966
1-difluoromethyl-5-(4-trifluoromethoxy-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester
CID 67401632
2-methyl-5-(4-trifluoromethoxy-phenyl)-2H-pyrazole-3-carboxylic acid ethyl ester
CID 67402503
2-difluoromethyl-5-(4-trifluoromethoxy-phenyl)-2H-pyrazole-3-carboxylic acid ethyl ester
CID 67402530
1-methyl-5-(4-trifluoromethoxy-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester
CID 67404429

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate (CID 146287347) is ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate is CCOC(=O)c1nn(CC)c(-c2ccc(CCCC(F)(F)F)cc2OC(F)F)c1Cl.
What is the InChIKey of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate?
The InChIKey is QMYAPFVTNGPCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF5N2O3/c1-3-27-16(14(20)15(26-27)17(28)29-4-2)12-8-7-11(6-5-9-19(23,24)25)10-13(12)30-18(21)22/h7-8,10,18H,3-6,9H2,1-2H3.
What are the key properties of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate?
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate has a molecular weight of 454.82 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 146287347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).