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

C20H26ClN3O5 — CID 8938966

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H26ClN3O5/c1-10(2)28-18-15(21)8-14(9-16(18)27-7)20(26)29-13(5)19(25)22-17-11(3)23-24(6)12(17)4/h8-10,13H,1-7H3,(H,22,25)/t13-/m0/s1
InChIKeyKSFAMIDEORZJDG-ZDUSSCGKSA-N
MW423.90 g/mol
LogP3.67
Rot. Bonds7

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

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (PubChem CID 8938966) has the molecular formula C20H26ClN3O5 and a molecular weight of 423.90 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
PubChem CID8938966
Molecular FormulaC20H26ClN3O5
Molecular Weight423.90 g/mol
Exact Mass423.16
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H26ClN3O5/c1-10(2)28-18-15(21)8-14(9-16(18)27-7)20(26)29-13(5)19(25)22-17-11(3)23-24(6)12(17)4/h8-10,13H,1-7H3,(H,22,25)/t13-/m0/s1
InChIKeyKSFAMIDEORZJDG-ZDUSSCGKSA-N
XLogP3.67
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711650
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 16517112
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711834
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2,4,5-trimethoxybenzoate
CID 8650363
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-difluorobenzoate
CID 8849083
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 18081808
[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711880
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate
CID 8648379
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681279
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 8743672
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 55404453

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (CID 8938966) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc(Cl)c1OC(C)C.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is KSFAMIDEORZJDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26ClN3O5/c1-10(2)28-18-15(21)8-14(9-16(18)27-7)20(26)29-13(5)19(25)22-17-11(3)23-24(6)12(17)4/h8-10,13H,1-7H3,(H,22,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 423.90 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 8938966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).