ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate

C28H26F8N6O4 — CID 161356266

IUPACethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccn2)nc1C(C)(F)C(F)(F)F.CCOC(=O)c1cnn(-c2ccccn2)c1C(C)(F)C(F)(F)F
InChIInChI=1S/2C14H13F4N3O2/c1-3-23-12(22)9-8-21(10-6-4-5-7-19-10)20-11(9)13(2,15)14(16,17)18;1-3-23-12(22)9-8-20-21(10-6-4-5-7-19-10)11(9)13(2,15)14(16,17)18/h2*4-8H,3H2,1-2H3
InChIKeyVOOYCPYMRNKXJO-UHFFFAOYSA-N
MW662.54 g/mol
LogP6.38
Rot. Bonds8

About ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate

ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate (PubChem CID 161356266) has the molecular formula C28H26F8N6O4 and a molecular weight of 662.54 g/mol. Its IUPAC name is ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate
PubChem CID161356266
Molecular FormulaC28H26F8N6O4
Molecular Weight662.54 g/mol
Exact Mass662.19
IUPAC Nameethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccn2)nc1C(C)(F)C(F)(F)F.CCOC(=O)c1cnn(-c2ccccn2)c1C(C)(F)C(F)(F)F
InChIInChI=1S/2C14H13F4N3O2/c1-3-23-12(22)9-8-21(10-6-4-5-7-19-10)20-11(9)13(2,15)14(16,17)18;1-3-23-12(22)9-8-20-21(10-6-4-5-7-19-10)11(9)13(2,15)14(16,17)18/h2*4-8H,3H2,1-2H3
InChIKeyVOOYCPYMRNKXJO-UHFFFAOYSA-N
XLogP6.38
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.54
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate with MolForge

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Related Compounds

US10550102, Example 19b
CID 118627936
Ethyl 5-methyl-2-(3-pyridinyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 17079438
US10550102, Example 16
CID 118628006
US11208400, Example 356
CID 134440014
US11208400, Example 180
CID 134440028
US11208400, Example 546
CID 134440425
US11208400, Example 363
CID 134440519
US11208400, Example 364
CID 134440548
US11208400, Example 454
CID 134440573
US11208400, Example 155
CID 134440675
US11208400, Example 285
CID 134440867
US11208400, Example 362
CID 134440875

Frequently Asked Questions

What is the IUPAC name of ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate (CID 161356266) is ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccccn2)nc1C(C)(F)C(F)(F)F.CCOC(=O)c1cnn(-c2ccccn2)c1C(C)(F)C(F)(F)F.
What is the InChIKey of ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate?
The InChIKey is VOOYCPYMRNKXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13F4N3O2/c1-3-23-12(22)9-8-21(10-6-4-5-7-19-10)20-11(9)13(2,15)14(16,17)18;1-3-23-12(22)9-8-20-21(10-6-4-5-7-19-10)11(9)13(2,15)14(16,17)18/h2*4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate?
ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate has a molecular weight of 662.54 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate;ethyl 1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 161356266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).