4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate

C23H18ClF6N3O5 — CID 19852101

IUPAC4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OC)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H18ClF6N3O5/c1-3-38-19(35)21(18(34)37-2)11-33(20(36)31-14-7-5-13(6-8-14)22(25,26)27)32-17(21)12-4-9-15(16(24)10-12)23(28,29)30/h4-10H,3,11H2,1-2H3,(H,31,36)
InChIKeyZFYRSTNZXATVLS-UHFFFAOYSA-N
MW565.85 g/mol
LogP5.35
Rot. Bonds5

About 4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate

4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate (PubChem CID 19852101) has the molecular formula C23H18ClF6N3O5 and a molecular weight of 565.85 g/mol. Its IUPAC name is 4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate.

Molecular Properties

Compound Name4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate
PubChem CID19852101
Molecular FormulaC23H18ClF6N3O5
Molecular Weight565.85 g/mol
Exact Mass565.08
IUPAC Name4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OC)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H18ClF6N3O5/c1-3-38-19(35)21(18(34)37-2)11-33(20(36)31-14-7-5-13(6-8-14)22(25,26)27)32-17(21)12-4-9-15(16(24)10-12)23(28,29)30/h4-10H,3,11H2,1-2H3,(H,31,36)
InChIKeyZFYRSTNZXATVLS-UHFFFAOYSA-N
XLogP5.35
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.85
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate?
The IUPAC name of 4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate (CID 19852101) is 4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate.
What is the SMILES notation for 4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate?
The canonical SMILES for 4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OC)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate?
The InChIKey is ZFYRSTNZXATVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF6N3O5/c1-3-38-19(35)21(18(34)37-2)11-33(20(36)31-14-7-5-13(6-8-14)22(25,26)27)32-17(21)12-4-9-15(16(24)10-12)23(28,29)30/h4-10H,3,11H2,1-2H3,(H,31,36).
What are the key properties of 4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate?
4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate has a molecular weight of 565.85 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O'-ethyl 4-O-methyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4,4-dicarboxylate is sourced from PubChem (CID 19852101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).