ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate

C22H19ClF5N3O4 — CID 19852392

IUPACethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)Nc2ccc(OC(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H19ClF5N3O4/c1-3-34-18(32)21(2)11-31(20(33)29-13-5-7-14(8-6-13)35-19(24)25)30-17(21)12-4-9-15(16(23)10-12)22(26,27)28/h4-10,19H,3,11H2,1-2H3,(H,29,33)
InChIKeyKKBRXXWBRSRLCK-UHFFFAOYSA-N
MW519.85 g/mol
LogP5.78
Rot. Bonds6

About ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate

ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852392) has the molecular formula C22H19ClF5N3O4 and a molecular weight of 519.85 g/mol. Its IUPAC name is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852392
Molecular FormulaC22H19ClF5N3O4
Molecular Weight519.85 g/mol
Exact Mass519.10
IUPAC Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)Nc2ccc(OC(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H19ClF5N3O4/c1-3-34-18(32)21(2)11-31(20(33)29-13-5-7-14(8-6-13)35-19(24)25)30-17(21)12-4-9-15(16(23)10-12)22(26,27)28/h4-10,19H,3,11H2,1-2H3,(H,29,33)
InChIKeyKKBRXXWBRSRLCK-UHFFFAOYSA-N
XLogP5.78
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.85
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852392) is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)Nc2ccc(OC(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is KKBRXXWBRSRLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF5N3O4/c1-3-34-18(32)21(2)11-31(20(33)29-13-5-7-14(8-6-13)35-19(24)25)30-17(21)12-4-9-15(16(23)10-12)22(26,27)28/h4-10,19H,3,11H2,1-2H3,(H,29,33).
What are the key properties of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 519.85 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).