[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate

C20H26ClN3O4 — CID 8743239

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)ccc1Cl
InChIInChI=1S/C20H26ClN3O4/c1-12-11-16(8-9-17(12)21)27-10-6-7-18(25)28-15(4)20(26)22-19-13(2)23-24(5)14(19)3/h8-9,11,15H,6-7,10H2,1-5H3,(H,22,26)/t15-/m0/s1
InChIKeySCTLQOXYKFVJET-HNNXBMFYSA-N
MW407.90 g/mol
LogP3.73
Rot. Bonds8

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate (PubChem CID 8743239) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
PubChem CID8743239
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)ccc1Cl
InChIInChI=1S/C20H26ClN3O4/c1-12-11-16(8-9-17(12)21)27-10-6-7-18(25)28-15(4)20(26)22-19-13(2)23-24(5)14(19)3/h8-9,11,15H,6-7,10H2,1-5H3,(H,22,26)/t15-/m0/s1
InChIKeySCTLQOXYKFVJET-HNNXBMFYSA-N
XLogP3.73
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199740
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 8744157
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 55419524
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8650159
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2-methylphenoxy)propanoate
CID 8750974
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 8742945
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate
CID 8742183
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8752134
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-phenylpropanoate
CID 55404984
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846125
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-formylphenoxy)acetate
CID 8849787

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate (CID 8743239) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate is Cc1cc(OCCCC(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)ccc1Cl.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
The InChIKey is SCTLQOXYKFVJET-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-12-11-16(8-9-17(12)21)27-10-6-7-18(25)28-15(4)20(26)22-19-13(2)23-24(5)14(19)3/h8-9,11,15H,6-7,10H2,1-5H3,(H,22,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate has a molecular weight of 407.90 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate is sourced from PubChem (CID 8743239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).