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

C24H23ClF3N3O5 — CID 19852079

IUPACethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)N(C(=O)N1CC(C)(C(=O)OCC)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23ClF3N3O5/c1-4-35-20(32)23(3)14-30(29-19(23)15-6-10-17(25)11-7-15)21(33)31(22(34)36-5-2)18-12-8-16(9-13-18)24(26,27)28/h6-13H,4-5,14H2,1-3H3
InChIKeyBLFIJDURBGBJLB-UHFFFAOYSA-N
MW525.91 g/mol
LogP5.73
Rot. Bonds5

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

ethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852079) has the molecular formula C24H23ClF3N3O5 and a molecular weight of 525.91 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852079
Molecular FormulaC24H23ClF3N3O5
Molecular Weight525.91 g/mol
Exact Mass525.13
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)N(C(=O)N1CC(C)(C(=O)OCC)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23ClF3N3O5/c1-4-35-20(32)23(3)14-30(29-19(23)15-6-10-17(25)11-7-15)21(33)31(22(34)36-5-2)18-12-8-16(9-13-18)24(26,27)28/h6-13H,4-5,14H2,1-3H3
InChIKeyBLFIJDURBGBJLB-UHFFFAOYSA-N
XLogP5.73
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.91
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852079) is ethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)N(C(=O)N1CC(C)(C(=O)OCC)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is BLFIJDURBGBJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O5/c1-4-35-20(32)23(3)14-30(29-19(23)15-6-10-17(25)11-7-15)21(33)31(22(34)36-5-2)18-12-8-16(9-13-18)24(26,27)28/h6-13H,4-5,14H2,1-3H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 525.91 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[ethoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).