ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate

C14H12Cl2F3N3O2 — CID 10199885

IUPACethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H12Cl2F3N3O2/c1-3-24-13(23)10-6(2)21-22(12(10)20)11-8(15)4-7(5-9(11)16)14(17,18)19/h4-5H,3,20H2,1-2H3
InChIKeyNYHUZGLKICZEKY-UHFFFAOYSA-N
MW382.17 g/mol
LogP4.27
Rot. Bonds3

About ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate

ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate (PubChem CID 10199885) has the molecular formula C14H12Cl2F3N3O2 and a molecular weight of 382.17 g/mol. Its IUPAC name is ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate
PubChem CID10199885
Molecular FormulaC14H12Cl2F3N3O2
Molecular Weight382.17 g/mol
Exact Mass381.03
IUPAC Nameethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H12Cl2F3N3O2/c1-3-24-13(23)10-6(2)21-22(12(10)20)11-8(15)4-7(5-9(11)16)14(17,18)19/h4-5H,3,20H2,1-2H3
InChIKeyNYHUZGLKICZEKY-UHFFFAOYSA-N
XLogP4.27
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate (CID 10199885) is ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is NYHUZGLKICZEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3N3O2/c1-3-24-13(23)10-6(2)21-22(12(10)20)11-8(15)4-7(5-9(11)16)14(17,18)19/h4-5H,3,20H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate?
ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 382.17 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 10199885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).