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Ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate

C20H18F3N3O2 — CID 156852713

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(Cc3cc(F)cc(C(F)F)c3)ccn2)nc1C
InChIInChI=1S/C20H18F3N3O2/c1-3-28-20(27)17-11-26(25-12(17)2)18-9-13(4-5-24-18)6-14-7-15(19(22)23)10-16(21)8-14/h4-5,7-11,19H,3,6H2,1-2H3
InChIKeyCKIZMFDAQXNMAD-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.42
Rot. Bonds6

About Ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate

Ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate (PubChem CID 156852713) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound NameEthyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate
PubChem CID156852713
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Nameethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(Cc3cc(F)cc(C(F)F)c3)ccn2)nc1C
InChIInChI=1S/C20H18F3N3O2/c1-3-28-20(27)17-11-26(25-12(17)2)18-9-13(4-5-24-18)6-14-7-15(19(22)23)10-16(21)8-14/h4-5,7-11,19H,3,6H2,1-2H3
InChIKeyCKIZMFDAQXNMAD-UHFFFAOYSA-N
XLogP4.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of Ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate (CID 156852713) is ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for Ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for Ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(Cc3cc(F)cc(C(F)F)c3)ccn2)nc1C.
What is the InChIKey of Ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is CKIZMFDAQXNMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-3-28-20(27)17-11-26(25-12(17)2)18-9-13(4-5-24-18)6-14-7-15(19(22)23)10-16(21)8-14/h4-5,7-11,19H,3,6H2,1-2H3.
What are the key properties of Ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate?
Ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 389.38 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 156852713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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