ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate

C17H13Cl3N4O2 — CID 56950741

IUPACethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccncc2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N
InChIInChI=1S/C17H13Cl3N4O2/c1-2-26-17(25)13-14(9-3-5-22-6-4-9)23-24(16(13)21)15-11(19)7-10(18)8-12(15)20/h3-8H,2,21H2,1H3
InChIKeyYHLVWRHHYTYZJU-UHFFFAOYSA-N
MW411.68 g/mol
LogP4.65
Rot. Bonds4

About ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate

ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate (PubChem CID 56950741) has the molecular formula C17H13Cl3N4O2 and a molecular weight of 411.68 g/mol. Its IUPAC name is ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate
PubChem CID56950741
Molecular FormulaC17H13Cl3N4O2
Molecular Weight411.68 g/mol
Exact Mass410.01
IUPAC Nameethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccncc2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N
InChIInChI=1S/C17H13Cl3N4O2/c1-2-26-17(25)13-14(9-3-5-22-6-4-9)23-24(16(13)21)15-11(19)7-10(18)8-12(15)20/h3-8H,2,21H2,1H3
InChIKeyYHLVWRHHYTYZJU-UHFFFAOYSA-N
XLogP4.65
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate (CID 56950741) is ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccncc2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N.
What is the InChIKey of ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate?
The InChIKey is YHLVWRHHYTYZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N4O2/c1-2-26-17(25)13-14(9-3-5-22-6-4-9)23-24(16(13)21)15-11(19)7-10(18)8-12(15)20/h3-8H,2,21H2,1H3.
What are the key properties of ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate has a molecular weight of 411.68 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 56950741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).