[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate

C16H17ClFN3O3 — CID 8664543

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H17ClFN3O3/c1-8-14(9(2)21(4)20-8)19-15(22)10(3)24-16(23)12-6-5-11(17)7-13(12)18/h5-7,10H,1-4H3,(H,19,22)/t10-/m0/s1
InChIKeyVYWWCXIVPZKDKV-JTQLQIEISA-N
MW353.78 g/mol
LogP3.01
Rot. Bonds4

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate (PubChem CID 8664543) has the molecular formula C16H17ClFN3O3 and a molecular weight of 353.78 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate
PubChem CID8664543
Molecular FormulaC16H17ClFN3O3
Molecular Weight353.78 g/mol
Exact Mass353.09
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H17ClFN3O3/c1-8-14(9(2)21(4)20-8)19-15(22)10(3)24-16(23)12-6-5-11(17)7-13(12)18/h5-7,10H,1-4H3,(H,19,22)/t10-/m0/s1
InChIKeyVYWWCXIVPZKDKV-JTQLQIEISA-N
XLogP3.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate (CID 8664543) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate?
The InChIKey is VYWWCXIVPZKDKV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClFN3O3/c1-8-14(9(2)21(4)20-8)19-15(22)10(3)24-16(23)12-6-5-11(17)7-13(12)18/h5-7,10H,1-4H3,(H,19,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate has a molecular weight of 353.78 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).