5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C17H17ClFN5O3 — CID 118256540

IUPAC5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(Cc1c(OCCN)ccc(F)c1Cl)c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C17H17ClFN5O3/c1-23(9-11-13(27-7-5-20)3-2-12(19)15(11)18)14-4-6-24-16(22-14)10(8-21-24)17(25)26/h2-4,6,8H,5,7,9,20H2,1H3,(H,25,26)
InChIKeyZTFVAKGBLOWFDV-UHFFFAOYSA-N
MW393.81 g/mol
LogP2.19
Rot. Bonds7

About 5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 118256540) has the molecular formula C17H17ClFN5O3 and a molecular weight of 393.81 g/mol. Its IUPAC name is 5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID118256540
Molecular FormulaC17H17ClFN5O3
Molecular Weight393.81 g/mol
Exact Mass393.10
IUPAC Name5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(Cc1c(OCCN)ccc(F)c1Cl)c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C17H17ClFN5O3/c1-23(9-11-13(27-7-5-20)3-2-12(19)15(11)18)14-4-6-24-16(22-14)10(8-21-24)17(25)26/h2-4,6,8H,5,7,9,20H2,1H3,(H,25,26)
InChIKeyZTFVAKGBLOWFDV-UHFFFAOYSA-N
XLogP2.19
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 118256540) is 5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CN(Cc1c(OCCN)ccc(F)c1Cl)c1ccn2ncc(C(=O)O)c2n1.
What is the InChIKey of 5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is ZTFVAKGBLOWFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O3/c1-23(9-11-13(27-7-5-20)3-2-12(19)15(11)18)14-4-6-24-16(22-14)10(8-21-24)17(25)26/h2-4,6,8H,5,7,9,20H2,1H3,(H,25,26).
What are the key properties of 5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 393.81 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 118256540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).