ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate

C15H15F3N4O2 — CID 146077566

IUPACethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)C1CCc2c(c(C(F)(F)F)nn2-c2ncccn2)C1
InChIInChI=1S/C15H15F3N4O2/c1-2-24-13(23)9-4-5-11-10(8-9)12(15(16,17)18)21-22(11)14-19-6-3-7-20-14/h3,6-7,9H,2,4-5,8H2,1H3
InChIKeyTYWNJXNHONVMEF-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.35
Rot. Bonds3

About ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate

ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate (PubChem CID 146077566) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate
PubChem CID146077566
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Nameethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)C1CCc2c(c(C(F)(F)F)nn2-c2ncccn2)C1
InChIInChI=1S/C15H15F3N4O2/c1-2-24-13(23)9-4-5-11-10(8-9)12(15(16,17)18)21-22(11)14-19-6-3-7-20-14/h3,6-7,9H,2,4-5,8H2,1H3
InChIKeyTYWNJXNHONVMEF-UHFFFAOYSA-N
XLogP2.35
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate?
The IUPAC name of ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate (CID 146077566) is ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate.
What is the SMILES notation for ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate?
The canonical SMILES for ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate is CCOC(=O)C1CCc2c(c(C(F)(F)F)nn2-c2ncccn2)C1.
What is the InChIKey of ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate?
The InChIKey is TYWNJXNHONVMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-2-24-13(23)9-4-5-11-10(8-9)12(15(16,17)18)21-22(11)14-19-6-3-7-20-14/h3,6-7,9H,2,4-5,8H2,1H3.
What are the key properties of ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate?
ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate has a molecular weight of 340.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-5-carboxylate is sourced from PubChem (CID 146077566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).