ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate

C20H24ClF3N2O3 — CID 146287319

IUPACethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate
SMILESCCCn1nc(C(=O)OCC)c(Cl)c1-c1ccc(CC(C)C(F)(F)F)cc1OC
InChIInChI=1S/C20H24ClF3N2O3/c1-5-9-26-18(16(21)17(25-26)19(27)29-6-2)14-8-7-13(11-15(14)28-4)10-12(3)20(22,23)24/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyHAEDYWWYLZWXAA-UHFFFAOYSA-N
MW432.87 g/mol
LogP5.54
Rot. Bonds8

About ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate

ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate (PubChem CID 146287319) has the molecular formula C20H24ClF3N2O3 and a molecular weight of 432.87 g/mol. Its IUPAC name is ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate
PubChem CID146287319
Molecular FormulaC20H24ClF3N2O3
Molecular Weight432.87 g/mol
Exact Mass432.14
IUPAC Nameethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate
SMILESCCCn1nc(C(=O)OCC)c(Cl)c1-c1ccc(CC(C)C(F)(F)F)cc1OC
InChIInChI=1S/C20H24ClF3N2O3/c1-5-9-26-18(16(21)17(25-26)19(27)29-6-2)14-8-7-13(11-15(14)28-4)10-12(3)20(22,23)24/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyHAEDYWWYLZWXAA-UHFFFAOYSA-N
XLogP5.54
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.87
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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 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
1-methyl-5-(4-trifluoromethoxy-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester
CID 67404429
(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-(3-methoxy-phenyl)-acetic acid ethyl ester
CID 68423509
4-Ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid
CID 69142179

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate (CID 146287319) is ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate is CCCn1nc(C(=O)OCC)c(Cl)c1-c1ccc(CC(C)C(F)(F)F)cc1OC.
What is the InChIKey of ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate?
The InChIKey is HAEDYWWYLZWXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N2O3/c1-5-9-26-18(16(21)17(25-26)19(27)29-6-2)14-8-7-13(11-15(14)28-4)10-12(3)20(22,23)24/h7-8,11-12H,5-6,9-10H2,1-4H3.
What are the key properties of ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate?
ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate has a molecular weight of 432.87 g/mol, XLogP of 5.54, 8 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-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate is sourced from PubChem (CID 146287319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).