[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C25H27N3O3 — CID 8600573

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)O[C@H](C(=O)NC3CC3)c3ccccc3)c2C)cc1
InChIInChI=1S/C25H27N3O3/c1-16-9-11-19(12-10-16)15-28-18(3)22(17(2)27-28)25(30)31-23(20-7-5-4-6-8-20)24(29)26-21-13-14-21/h4-12,21,23H,13-15H2,1-3H3,(H,26,29)/t23-/m0/s1
InChIKeyOLEMWNKOJXJYNF-QHCPKHFHSA-N
MW417.51 g/mol
LogP4.03
Rot. Bonds7

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 8600573) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID8600573
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)O[C@H](C(=O)NC3CC3)c3ccccc3)c2C)cc1
InChIInChI=1S/C25H27N3O3/c1-16-9-11-19(12-10-16)15-28-18(3)22(17(2)27-28)25(30)31-23(20-7-5-4-6-8-20)24(29)26-21-13-14-21/h4-12,21,23H,13-15H2,1-3H3,(H,26,29)/t23-/m0/s1
InChIKeyOLEMWNKOJXJYNF-QHCPKHFHSA-N
XLogP4.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate 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

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600575
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986693
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986634
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600570
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 18198888
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986676
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7715261
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-methylfuran-2-carboxylate
CID 46824904
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986662
1-benzyl-3,5-dimethyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 33024736
(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690713
3,5-dimethyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
CID 42978287

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 8600573) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is Cc1ccc(Cn2nc(C)c(C(=O)O[C@H](C(=O)NC3CC3)c3ccccc3)c2C)cc1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is OLEMWNKOJXJYNF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16-9-11-19(12-10-16)15-28-18(3)22(17(2)27-28)25(30)31-23(20-7-5-4-6-8-20)24(29)26-21-13-14-21/h4-12,21,23H,13-15H2,1-3H3,(H,26,29)/t23-/m0/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 8600573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).