[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C24H21ClN4O3S — CID 3302932

IUPAC[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H21ClN4O3S/c1-15-20(21(25)29(28-15)13-17-9-5-3-6-10-17)23(31)32-16(2)22(30)27-24-26-19(14-33-24)18-11-7-4-8-12-18/h3-12,14,16H,13H2,1-2H3,(H,26,27,30)
InChIKeyLCUWYRQUASIJRH-UHFFFAOYSA-N
MW480.98 g/mol
LogP5.20
Rot. Bonds7

About [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 3302932) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID3302932
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H21ClN4O3S/c1-15-20(21(25)29(28-15)13-17-9-5-3-6-10-17)23(31)32-16(2)22(30)27-24-26-19(14-33-24)18-11-7-4-8-12-18/h3-12,14,16H,13H2,1-2H3,(H,26,27,30)
InChIKeyLCUWYRQUASIJRH-UHFFFAOYSA-N
XLogP5.20
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.98
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 3302932) is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is LCUWYRQUASIJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c1-15-20(21(25)29(28-15)13-17-9-5-3-6-10-17)23(31)32-16(2)22(30)27-24-26-19(14-33-24)18-11-7-4-8-12-18/h3-12,14,16H,13H2,1-2H3,(H,26,27,30).
What are the key properties of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 480.98 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 3302932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).