[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate

C22H23N3O3 — CID 9382220

IUPAC[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(-n3nccc3C)cc2)c1
InChIInChI=1S/C22H23N3O3/c1-14-5-6-15(2)20(13-14)24-21(26)17(4)28-22(27)18-7-9-19(10-8-18)25-16(3)11-12-23-25/h5-13,17H,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyQFBASBPWLJNEDH-KRWDZBQOSA-N
MW377.44 g/mol
LogP3.98
Rot. Bonds5

About [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 9382220) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID9382220
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(-n3nccc3C)cc2)c1
InChIInChI=1S/C22H23N3O3/c1-14-5-6-15(2)20(13-14)24-21(26)17(4)28-22(27)18-7-9-19(10-8-18)25-16(3)11-12-23-25/h5-13,17H,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyQFBASBPWLJNEDH-KRWDZBQOSA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553849
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382244
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382298
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382297
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55404079
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553639
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55425061
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553668
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382285
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553397
[(2R)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554214

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate (CID 9382220) is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(-n3nccc3C)cc2)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is QFBASBPWLJNEDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-5-6-15(2)20(13-14)24-21(26)17(4)28-22(27)18-7-9-19(10-8-18)25-16(3)11-12-23-25/h5-13,17H,1-4H3,(H,24,26)/t17-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 377.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 9382220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).