[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C21H23FN4O3 — CID 8783010

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)Nc3ccc(C)c(F)c3)c(C)n2n1
InChIInChI=1S/C21H23FN4O3/c1-12-5-6-16(10-18(12)22)24-20(27)11-29-21(28)8-7-17-14(3)23-19-9-13(2)25-26(19)15(17)4/h5-6,9-10H,7-8,11H2,1-4H3,(H,24,27)
InChIKeyRUAJAEXBUNHAPI-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.22
Rot. Bonds6

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8783010) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8783010
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)Nc3ccc(C)c(F)c3)c(C)n2n1
InChIInChI=1S/C21H23FN4O3/c1-12-5-6-16(10-18(12)22)24-20(27)11-29-21(28)8-7-17-14(3)23-19-9-13(2)25-26(19)15(17)4/h5-6,9-10H,7-8,11H2,1-4H3,(H,24,27)
InChIKeyRUAJAEXBUNHAPI-UHFFFAOYSA-N
XLogP3.22
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-Dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 4782538
Ethyl 1-[3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidine-2-carboxylate
CID 5309110
N-(2,2-dimethoxyethyl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 9551318
[2-(4-Ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459557
Ethyl 3-phenyl-2-(3-{2,5,7-trimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL}propanamido)propanoate
CID 9550069
3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-methoxyethyl)propanamide
CID 9550748
3-{5,7-Dimethyl-2-phenylpyrazolo[1,5-A]pyrimidin-6-YL}-N-(3-fluoro-4-methylphenyl)propanamide
CID 16008320
N-(2,4-Difluorophenyl)-3-{5,7-dimethyl-2-phenylpyrazolo[1,5-A]pyrimidin-6-YL}propanamide
CID 16008347
Methyl 2-{3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-A]pyrimidin-6-YL]propanamido}-3-methylbutanoate
CID 16008460
3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-phenylpropanamide
CID 16187532
N-(2,4-difluorophenyl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 16188005
Ethyl 3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanoate
CID 20855077

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8783010) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCC(=O)Nc3ccc(C)c(F)c3)c(C)n2n1.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is RUAJAEXBUNHAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-12-5-6-16(10-18(12)22)24-20(27)11-29-21(28)8-7-17-14(3)23-19-9-13(2)25-26(19)15(17)4/h5-6,9-10H,7-8,11H2,1-4H3,(H,24,27).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 398.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8783010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).