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

C24H22ClF6N3O4 — CID 19852218

IUPACethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)N(COC)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C24H22ClF6N3O4/c1-4-38-20(35)22(2)12-34(32-19(22)14-5-10-17(18(25)11-14)24(29,30)31)21(36)33(13-37-3)16-8-6-15(7-9-16)23(26,27)28/h5-11H,4,12-13H2,1-3H3
InChIKeyVOTFJDCFMCKKBB-UHFFFAOYSA-N
MW565.90 g/mol
LogP6.20
Rot. Bonds6

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

ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852218) has the molecular formula C24H22ClF6N3O4 and a molecular weight of 565.90 g/mol. Its IUPAC name is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852218
Molecular FormulaC24H22ClF6N3O4
Molecular Weight565.90 g/mol
Exact Mass565.12
IUPAC Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)N(COC)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C24H22ClF6N3O4/c1-4-38-20(35)22(2)12-34(32-19(22)14-5-10-17(18(25)11-14)24(29,30)31)21(36)33(13-37-3)16-8-6-15(7-9-16)23(26,27)28/h5-11H,4,12-13H2,1-3H3
InChIKeyVOTFJDCFMCKKBB-UHFFFAOYSA-N
XLogP6.20
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.90
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852218) is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)N(COC)c2ccc(C(F)(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-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is VOTFJDCFMCKKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF6N3O4/c1-4-38-20(35)22(2)12-34(32-19(22)14-5-10-17(18(25)11-14)24(29,30)31)21(36)33(13-37-3)16-8-6-15(7-9-16)23(26,27)28/h5-11H,4,12-13H2,1-3H3.
What are the key properties of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 565.90 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 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-[methoxymethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).