ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate

C18H13F3IN3O2 — CID 140763022

IUPACethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccnc2)n(-c2ccc(I)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H13F3IN3O2/c1-2-27-17(26)15-9-16(11-4-3-7-23-10-11)25(24-15)12-5-6-14(22)13(8-12)18(19,20)21/h3-10H,2H2,1H3
InChIKeyJOYSUSBIMKBEPN-UHFFFAOYSA-N
MW487.22 g/mol
LogP4.73
Rot. Bonds4

About ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate

ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate (PubChem CID 140763022) has the molecular formula C18H13F3IN3O2 and a molecular weight of 487.22 g/mol. Its IUPAC name is ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
PubChem CID140763022
Molecular FormulaC18H13F3IN3O2
Molecular Weight487.22 g/mol
Exact Mass487.00
IUPAC Nameethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccnc2)n(-c2ccc(I)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H13F3IN3O2/c1-2-27-17(26)15-9-16(11-4-3-7-23-10-11)25(24-15)12-5-6-14(22)13(8-12)18(19,20)21/h3-10H,2H2,1H3
InChIKeyJOYSUSBIMKBEPN-UHFFFAOYSA-N
XLogP4.73
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.22
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate (CID 140763022) is ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccnc2)n(-c2ccc(I)c(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate?
The InChIKey is JOYSUSBIMKBEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3IN3O2/c1-2-27-17(26)15-9-16(11-4-3-7-23-10-11)25(24-15)12-5-6-14(22)13(8-12)18(19,20)21/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate?
ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate has a molecular weight of 487.22 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 140763022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).