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

C15H10Cl2F3N3O2 — CID 23227969

IUPACethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrazole-3-carboxylate
SMILESC#Cc1c(C(=O)OCC)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C15H10Cl2F3N3O2/c1-3-8-11(14(24)25-4-2)22-23(13(8)21)12-9(16)5-7(6-10(12)17)15(18,19)20/h1,5-6H,4,21H2,2H3
InChIKeyICOMMOOJMATVNB-UHFFFAOYSA-N
MW392.16 g/mol
LogP3.94
Rot. Bonds3

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

ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrazole-3-carboxylate (PubChem CID 23227969) has the molecular formula C15H10Cl2F3N3O2 and a molecular weight of 392.16 g/mol. Its IUPAC name is ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrazole-3-carboxylate
PubChem CID23227969
Molecular FormulaC15H10Cl2F3N3O2
Molecular Weight392.16 g/mol
Exact Mass391.01
IUPAC Nameethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrazole-3-carboxylate
SMILESC#Cc1c(C(=O)OCC)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C15H10Cl2F3N3O2/c1-3-8-11(14(24)25-4-2)22-23(13(8)21)12-9(16)5-7(6-10(12)17)15(18,19)20/h1,5-6H,4,21H2,2H3
InChIKeyICOMMOOJMATVNB-UHFFFAOYSA-N
XLogP3.94
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrazole-3-carboxylate (CID 23227969) is ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrazole-3-carboxylate is C#Cc1c(C(=O)OCC)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]-4-ethynylpyrazole-3-carboxylate?
The InChIKey is ICOMMOOJMATVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3N3O2/c1-3-8-11(14(24)25-4-2)22-23(13(8)21)12-9(16)5-7(6-10(12)17)15(18,19)20/h1,5-6H,4,21H2,2H3.
What are the key properties of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrazole-3-carboxylate?
ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrazole-3-carboxylate has a molecular weight of 392.16 g/mol, XLogP of 3.94, 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]-4-ethynylpyrazole-3-carboxylate is sourced from PubChem (CID 23227969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).