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

C27H25N3O4 — CID 26889513

IUPAC[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
SMILESCc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H25N3O4/c1-18-24(26(32)30(29(18)3)23-12-8-5-9-13-23)28-25(31)19(2)34-27(33)22-16-14-21(15-17-22)20-10-6-4-7-11-20/h4-17,19H,1-3H3,(H,28,31)/t19-/m1/s1
InChIKeyLRWHXYKOAMVRES-LJQANCHMSA-N
MW455.51 g/mol
LogP4.34
Rot. Bonds6

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

[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate (PubChem CID 26889513) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
PubChem CID26889513
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
SMILESCc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H25N3O4/c1-18-24(26(32)30(29(18)3)23-12-8-5-9-13-23)28-25(31)19(2)34-27(33)22-16-14-21(15-17-22)20-10-6-4-7-11-20/h4-17,19H,1-3H3,(H,28,31)/t19-/m1/s1
InChIKeyLRWHXYKOAMVRES-LJQANCHMSA-N
XLogP4.34
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.34
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] 4-phenylbenzoate with MolForge

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Related Compounds

[(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] pyridine-4-carboxylate
CID 7783629
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523268
[(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] 3-bromobenzoate
CID 41022172
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 16522381
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
[(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
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2477575
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2106075
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 40942538

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] 4-phenylbenzoate?
The IUPAC name of [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate (CID 26889513) is [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate.
What is the SMILES notation for [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate?
The canonical SMILES for [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate is Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(-c3ccccc3)cc2)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] 4-phenylbenzoate?
The InChIKey is LRWHXYKOAMVRES-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-18-24(26(32)30(29(18)3)23-12-8-5-9-13-23)28-25(31)19(2)34-27(33)22-16-14-21(15-17-22)20-10-6-4-7-11-20/h4-17,19H,1-3H3,(H,28,31)/t19-/m1/s1.
What are the key properties of [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate?
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate has a molecular weight of 455.51 g/mol, XLogP of 4.34, 6 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] 4-phenylbenzoate is sourced from PubChem (CID 26889513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).