ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate

C20H16Cl2F3N3O2 — CID 58381609

IUPACethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)c(-c3ccc(Cl)c(Cl)c3)c2N)cc1C
InChIInChI=1S/C20H16Cl2F3N3O2/c1-3-30-19(29)13-6-5-12(8-10(13)2)28-18(26)16(17(27-28)20(23,24)25)11-4-7-14(21)15(22)9-11/h4-9H,3,26H2,1-2H3
InChIKeyUCEKKCRXRURHJQ-UHFFFAOYSA-N
MW458.27 g/mol
LogP5.93
Rot. Bonds4

About ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate

ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate (PubChem CID 58381609) has the molecular formula C20H16Cl2F3N3O2 and a molecular weight of 458.27 g/mol. Its IUPAC name is ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate
PubChem CID58381609
Molecular FormulaC20H16Cl2F3N3O2
Molecular Weight458.27 g/mol
Exact Mass457.06
IUPAC Nameethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)c(-c3ccc(Cl)c(Cl)c3)c2N)cc1C
InChIInChI=1S/C20H16Cl2F3N3O2/c1-3-30-19(29)13-6-5-12(8-10(13)2)28-18(26)16(17(27-28)20(23,24)25)11-4-7-14(21)15(22)9-11/h4-9H,3,26H2,1-2H3
InChIKeyUCEKKCRXRURHJQ-UHFFFAOYSA-N
XLogP5.93
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.27
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate?
The IUPAC name of ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate (CID 58381609) is ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate.
What is the SMILES notation for ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate?
The canonical SMILES for ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate is CCOC(=O)c1ccc(-n2nc(C(F)(F)F)c(-c3ccc(Cl)c(Cl)c3)c2N)cc1C.
What is the InChIKey of ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate?
The InChIKey is UCEKKCRXRURHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O2/c1-3-30-19(29)13-6-5-12(8-10(13)2)28-18(26)16(17(27-28)20(23,24)25)11-4-7-14(21)15(22)9-11/h4-9H,3,26H2,1-2H3.
What are the key properties of ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate?
ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate has a molecular weight of 458.27 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 58381609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).