1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

C17H23F2N3O4 — CID 146402161

IUPAC1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(c2cnn(C(F)F)c2)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H23F2N3O4/c1-5-25-14(23)12-6-7-21(16(24)26-17(2,3)4)10-13(12)11-8-20-22(9-11)15(18)19/h8-9,15H,5-7,10H2,1-4H3
InChIKeyMECQQODAWVFKIC-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.24
Rot. Bonds4

About 1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (PubChem CID 146402161) has the molecular formula C17H23F2N3O4 and a molecular weight of 371.38 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
PubChem CID146402161
Molecular FormulaC17H23F2N3O4
Molecular Weight371.38 g/mol
Exact Mass371.17
IUPAC Name1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(c2cnn(C(F)F)c2)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H23F2N3O4/c1-5-25-14(23)12-6-7-21(16(24)26-17(2,3)4)10-13(12)11-8-20-22(9-11)15(18)19/h8-9,15H,5-7,10H2,1-4H3
InChIKeyMECQQODAWVFKIC-UHFFFAOYSA-N
XLogP3.24
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (CID 146402161) is 1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is CCOC(=O)C1=C(c2cnn(C(F)F)c2)CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The InChIKey is MECQQODAWVFKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O4/c1-5-25-14(23)12-6-7-21(16(24)26-17(2,3)4)10-13(12)11-8-20-22(9-11)15(18)19/h8-9,15H,5-7,10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate has a molecular weight of 371.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 146402161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).