ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C13H11ClF3N3O2 — CID 140939220

IUPACethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(Cl)nc2)nc1C(F)(F)F
InChIInChI=1S/C13H11ClF3N3O2/c1-2-22-12(21)9-7-20(19-11(9)13(15,16)17)6-8-3-4-10(14)18-5-8/h3-5,7H,2,6H2,1H3
InChIKeyCANHQJJHERWRHD-UHFFFAOYSA-N
MW333.70 g/mol
LogP3.18
Rot. Bonds4

About ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 140939220) has the molecular formula C13H11ClF3N3O2 and a molecular weight of 333.70 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID140939220
Molecular FormulaC13H11ClF3N3O2
Molecular Weight333.70 g/mol
Exact Mass333.05
IUPAC Nameethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(Cl)nc2)nc1C(F)(F)F
InChIInChI=1S/C13H11ClF3N3O2/c1-2-22-12(21)9-7-20(19-11(9)13(15,16)17)6-8-3-4-10(14)18-5-8/h3-5,7H,2,6H2,1H3
InChIKeyCANHQJJHERWRHD-UHFFFAOYSA-N
XLogP3.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 140939220) is ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(Cl)nc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is CANHQJJHERWRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2/c1-2-22-12(21)9-7-20(19-11(9)13(15,16)17)6-8-3-4-10(14)18-5-8/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 333.70 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 140939220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).