[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate

C21H20BrN3O4 — CID 41022172

IUPAC[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCc1c(NC(=O)[C@@H](C)OC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20BrN3O4/c1-13-18(20(27)25(24(13)3)17-10-5-4-6-11-17)23-19(26)14(2)29-21(28)15-8-7-9-16(22)12-15/h4-12,14H,1-3H3,(H,23,26)/t14-/m1/s1
InChIKeyIVXDBHLOIVGWDQ-CQSZACIVSA-N
MW458.31 g/mol
LogP3.43
Rot. Bonds5

About [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate

[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate (PubChem CID 41022172) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate
PubChem CID41022172
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC Name[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCc1c(NC(=O)[C@@H](C)OC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20BrN3O4/c1-13-18(20(27)25(24(13)3)17-10-5-4-6-11-17)23-19(26)14(2)29-21(28)15-8-7-9-16(22)12-15/h4-12,14H,1-3H3,(H,23,26)/t14-/m1/s1
InChIKeyIVXDBHLOIVGWDQ-CQSZACIVSA-N
XLogP3.43
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate 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

[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789752
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783629
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 16522381
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523268
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2477575
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743757
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7415989
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 40942538
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate
CID 2412110

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate?
The IUPAC name of [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate (CID 41022172) is [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate.
What is the SMILES notation for [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate?
The canonical SMILES for [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate is Cc1c(NC(=O)[C@@H](C)OC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate?
The InChIKey is IVXDBHLOIVGWDQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-13-18(20(27)25(24(13)3)17-10-5-4-6-11-17)23-19(26)14(2)29-21(28)15-8-7-9-16(22)12-15/h4-12,14H,1-3H3,(H,23,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate?
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate has a molecular weight of 458.31 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate is sourced from PubChem (CID 41022172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).