5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine

C18H21FN4O4 — CID 144894162

IUPAC5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine
SMILESCCOc1ccn2ncc(C(=O)O)c2n1.CNCCOc1ccc(F)cc1
InChIInChI=1S/C9H12FNO.C9H9N3O3/c1-11-6-7-12-9-4-2-8(10)3-5-9;1-2-15-7-3-4-12-8(11-7)6(5-10-12)9(13)14/h2-5,11H,6-7H2,1H3;3-5H,2H2,1H3,(H,13,14)
InChIKeyIMHTXJVPUPWVAK-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.25
Rot. Bonds7

About 5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine

5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine (PubChem CID 144894162) has the molecular formula C18H21FN4O4 and a molecular weight of 376.39 g/mol. Its IUPAC name is 5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine.

Molecular Properties

Compound Name5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine
PubChem CID144894162
Molecular FormulaC18H21FN4O4
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC Name5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine
SMILESCCOc1ccn2ncc(C(=O)O)c2n1.CNCCOc1ccc(F)cc1
InChIInChI=1S/C9H12FNO.C9H9N3O3/c1-11-6-7-12-9-4-2-8(10)3-5-9;1-2-15-7-3-4-12-8(11-7)6(5-10-12)9(13)14/h2-5,11H,6-7H2,1H3;3-5H,2H2,1H3,(H,13,14)
InChIKeyIMHTXJVPUPWVAK-UHFFFAOYSA-N
XLogP2.25
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 118265858
5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 121208399
2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine
CID 118265530
5-[(2-ethoxy-5-fluorophenyl)methylsulfanyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146554524
5-[(4-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid
CID 117217993
5-[[(1R)-1-[5-fluoro-2-[(2R)-2-hydroxypropoxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152501893
5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 138548245
2-[1-(4-fluorophenyl)pyrazol-4-yl]oxy-N-methylethanamine
CID 117230526
5-[(2,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 154402511
ethane;1-ethoxy-4-fluorobenzene
CID 143106824
5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 134210798
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine
CID 70876118

Frequently Asked Questions

What is the IUPAC name of 5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine?
The IUPAC name of 5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine (CID 144894162) is 5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine.
What is the SMILES notation for 5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine?
The canonical SMILES for 5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine is CCOc1ccn2ncc(C(=O)O)c2n1.CNCCOc1ccc(F)cc1.
What is the InChIKey of 5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine?
The InChIKey is IMHTXJVPUPWVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO.C9H9N3O3/c1-11-6-7-12-9-4-2-8(10)3-5-9;1-2-15-7-3-4-12-8(11-7)6(5-10-12)9(13)14/h2-5,11H,6-7H2,1H3;3-5H,2H2,1H3,(H,13,14).
What are the key properties of 5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine?
5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine has a molecular weight of 376.39 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine is sourced from PubChem (CID 144894162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).