ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate

C21H22FN7O2 — CID 59646901

IUPACethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate
SMILESCCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2F)ncn2nc(C)nc12
InChIInChI=1S/C21H22FN7O2/c1-4-7-14-18(24-12-28-19(14)26-13(3)27-28)17(21(30)31-5-2)16-9-11-25-29(16)20-15(22)8-6-10-23-20/h6,8-12,17H,4-5,7H2,1-3H3
InChIKeySMJBWPYMBVRYDB-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.80
Rot. Bonds7

About ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate

ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate (PubChem CID 59646901) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate
PubChem CID59646901
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Nameethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate
SMILESCCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2F)ncn2nc(C)nc12
InChIInChI=1S/C21H22FN7O2/c1-4-7-14-18(24-12-28-19(14)26-13(3)27-28)17(21(30)31-5-2)16-9-11-25-29(16)20-15(22)8-6-10-23-20/h6,8-12,17H,4-5,7H2,1-3H3
InChIKeySMJBWPYMBVRYDB-UHFFFAOYSA-N
XLogP2.80
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate?
The IUPAC name of ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate (CID 59646901) is ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate.
What is the SMILES notation for ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate?
The canonical SMILES for ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate is CCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2F)ncn2nc(C)nc12.
What is the InChIKey of ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate?
The InChIKey is SMJBWPYMBVRYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-4-7-14-18(24-12-28-19(14)26-13(3)27-28)17(21(30)31-5-2)16-9-11-25-29(16)20-15(22)8-6-10-23-20/h6,8-12,17H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate?
ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate has a molecular weight of 423.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate is sourced from PubChem (CID 59646901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).