ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate

C14H14F3N5O2 — CID 154768728

IUPACethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1N1CCc2[nH]ncc2C1
InChIInChI=1S/C14H14F3N5O2/c1-2-24-12(23)9-6-18-13(14(15,16)17)20-11(9)22-4-3-10-8(7-22)5-19-21-10/h5-6H,2-4,7H2,1H3,(H,19,21)
InChIKeyMOCAHKMUAKHYGT-UHFFFAOYSA-N
MW341.29 g/mol
LogP1.96
Rot. Bonds3

About ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 154768728) has the molecular formula C14H14F3N5O2 and a molecular weight of 341.29 g/mol. Its IUPAC name is ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID154768728
Molecular FormulaC14H14F3N5O2
Molecular Weight341.29 g/mol
Exact Mass341.11
IUPAC Nameethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1N1CCc2[nH]ncc2C1
InChIInChI=1S/C14H14F3N5O2/c1-2-24-12(23)9-6-18-13(14(15,16)17)20-11(9)22-4-3-10-8(7-22)5-19-21-10/h5-6H,2-4,7H2,1H3,(H,19,21)
InChIKeyMOCAHKMUAKHYGT-UHFFFAOYSA-N
XLogP1.96
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 154768728) is ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)nc1N1CCc2[nH]ncc2C1.
What is the InChIKey of ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is MOCAHKMUAKHYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2/c1-2-24-12(23)9-6-18-13(14(15,16)17)20-11(9)22-4-3-10-8(7-22)5-19-21-10/h5-6H,2-4,7H2,1H3,(H,19,21).
What are the key properties of ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 341.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 154768728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).