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

C20H24ClF3N2O3 — CID 146287333

IUPACethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC)c1Cl
InChIInChI=1S/C20H24ClF3N2O3/c1-6-26-17(15(21)16(25-26)18(27)29-7-2)13-9-8-12(10-14(13)28-5)11-19(3,4)20(22,23)24/h8-10H,6-7,11H2,1-5H3
InChIKeyIGHVLICIZAQMKY-UHFFFAOYSA-N
MW432.87 g/mol
LogP5.54
Rot. Bonds7

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

ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate (PubChem CID 146287333) has the molecular formula C20H24ClF3N2O3 and a molecular weight of 432.87 g/mol. Its IUPAC name is ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate
PubChem CID146287333
Molecular FormulaC20H24ClF3N2O3
Molecular Weight432.87 g/mol
Exact Mass432.14
IUPAC Nameethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC)c1Cl
InChIInChI=1S/C20H24ClF3N2O3/c1-6-26-17(15(21)16(25-26)18(27)29-7-2)13-9-8-12(10-14(13)28-5)11-19(3,4)20(22,23)24/h8-10H,6-7,11H2,1-5H3
InChIKeyIGHVLICIZAQMKY-UHFFFAOYSA-N
XLogP5.54
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate (CID 146287333) is ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(CC)c(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC)c1Cl.
What is the InChIKey of ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is IGHVLICIZAQMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N2O3/c1-6-26-17(15(21)16(25-26)18(27)29-7-2)13-9-8-12(10-14(13)28-5)11-19(3,4)20(22,23)24/h8-10H,6-7,11H2,1-5H3.
What are the key properties of ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate?
ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 432.87 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 146287333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).