ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate

C22H21Cl2FN2O3 — CID 58832831

IUPACethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(C(C)c2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIInChI=1S/C22H21Cl2FN2O3/c1-4-29-22(28)20-9-13(2)27(26-20)14(3)18-10-16(23)7-8-21(18)30-12-15-5-6-17(24)11-19(15)25/h5-11,14H,4,12H2,1-3H3
InChIKeyYCNKTGDOFZGAES-UHFFFAOYSA-N
MW451.33 g/mol
LogP6.00
Rot. Bonds7

About ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate

ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate (PubChem CID 58832831) has the molecular formula C22H21Cl2FN2O3 and a molecular weight of 451.33 g/mol. Its IUPAC name is ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate
PubChem CID58832831
Molecular FormulaC22H21Cl2FN2O3
Molecular Weight451.33 g/mol
Exact Mass450.09
IUPAC Nameethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(C(C)c2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIInChI=1S/C22H21Cl2FN2O3/c1-4-29-22(28)20-9-13(2)27(26-20)14(3)18-10-16(23)7-8-21(18)30-12-15-5-6-17(24)11-19(15)25/h5-11,14H,4,12H2,1-3H3
InChIKeyYCNKTGDOFZGAES-UHFFFAOYSA-N
XLogP6.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate (CID 58832831) is ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(C(C)c2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.
What is the InChIKey of ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is YCNKTGDOFZGAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O3/c1-4-29-22(28)20-9-13(2)27(26-20)14(3)18-10-16(23)7-8-21(18)30-12-15-5-6-17(24)11-19(15)25/h5-11,14H,4,12H2,1-3H3.
What are the key properties of ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate?
ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 451.33 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 58832831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).