[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

C19H18BrN3O5 — CID 2477575

IUPAC[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESCc1c(NC(=O)[C@H](C)OC(=O)c2ccc(Br)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18BrN3O5/c1-11-16(18(25)23(22(11)3)13-7-5-4-6-8-13)21-17(24)12(2)27-19(26)14-9-10-15(20)28-14/h4-10,12H,1-3H3,(H,21,24)/t12-/m0/s1
InChIKeyPTJHKLJEBVYQSK-LBPRGKRZSA-N
MW448.27 g/mol
LogP3.02
Rot. Bonds5

About [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (PubChem CID 2477575) has the molecular formula C19H18BrN3O5 and a molecular weight of 448.27 g/mol. Its IUPAC name is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
PubChem CID2477575
Molecular FormulaC19H18BrN3O5
Molecular Weight448.27 g/mol
Exact Mass447.04
IUPAC Name[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESCc1c(NC(=O)[C@H](C)OC(=O)c2ccc(Br)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18BrN3O5/c1-11-16(18(25)23(22(11)3)13-7-5-4-6-8-13)21-17(24)12(2)27-19(26)14-9-10-15(20)28-14/h4-10,12H,1-3H3,(H,21,24)/t12-/m0/s1
InChIKeyPTJHKLJEBVYQSK-LBPRGKRZSA-N
XLogP3.02
TPSA95.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23737273
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 41022172
[(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
[(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] pyridine-4-carboxylate
CID 7783629
[(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] 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] (3R)-3-phenylbutanoate
CID 7227503
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 40942538
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 16522381

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (CID 2477575) is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(Br)o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The InChIKey is PTJHKLJEBVYQSK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18BrN3O5/c1-11-16(18(25)23(22(11)3)13-7-5-4-6-8-13)21-17(24)12(2)27-19(26)14-9-10-15(20)28-14/h4-10,12H,1-3H3,(H,21,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate has a molecular weight of 448.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2477575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).