[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate

C17H21N3O3 — CID 27727127

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C17H21N3O3/c1-11-5-7-15(8-6-11)18-17(22)14(4)23-16(21)10-20-13(3)9-12(2)19-20/h5-9,14H,10H2,1-4H3,(H,18,22)/t14-/m0/s1
InChIKeyULGGRZHRXSXFSB-AWEZNQCLSA-N
MW315.37 g/mol
LogP2.38
Rot. Bonds5

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 27727127) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
PubChem CID27727127
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C17H21N3O3/c1-11-5-7-15(8-6-11)18-17(22)14(4)23-16(21)10-20-13(3)9-12(2)19-20/h5-9,14H,10H2,1-4H3,(H,18,22)/t14-/m0/s1
InChIKeyULGGRZHRXSXFSB-AWEZNQCLSA-N
XLogP2.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449655
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449590
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449776
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506736
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527103
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632935
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928074
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677753
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449735
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767113
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869383

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate (CID 27727127) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate is Cc1ccc(NC(=O)[C@H](C)OC(=O)Cn2nc(C)cc2C)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is ULGGRZHRXSXFSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-5-7-15(8-6-11)18-17(22)14(4)23-16(21)10-20-13(3)9-12(2)19-20/h5-9,14H,10H2,1-4H3,(H,18,22)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 315.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 27727127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).