[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate

C18H21F2N3O5 — CID 7213317

IUPAC[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)ccc1OC(F)F
InChIInChI=1S/C18H21F2N3O5/c1-10(2)23-15(7-8-21-23)22-16(24)11(3)27-17(25)12-5-6-13(28-18(19)20)14(9-12)26-4/h5-11,18H,1-4H3,(H,22,24)/t11-/m1/s1
InChIKeyWLQGFAJUIMNHMP-LLVKDONJSA-N
MW397.38 g/mol
LogP3.26
Rot. Bonds8

About [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 7213317) has the molecular formula C18H21F2N3O5 and a molecular weight of 397.38 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID7213317
Molecular FormulaC18H21F2N3O5
Molecular Weight397.38 g/mol
Exact Mass397.14
IUPAC Name[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)ccc1OC(F)F
InChIInChI=1S/C18H21F2N3O5/c1-10(2)23-15(7-8-21-23)22-16(24)11(3)27-17(25)12-5-6-13(28-18(19)20)14(9-12)26-4/h5-11,18H,1-4H3,(H,22,24)/t11-/m1/s1
InChIKeyWLQGFAJUIMNHMP-LLVKDONJSA-N
XLogP3.26
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194368
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate
CID 8708029
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507281
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507283
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679636
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 18777281
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-benzoylbenzoate
CID 7203676
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712183
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfonylbenzoate
CID 7744572
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-phenoxybenzoate
CID 7838028
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] pyrazine-2-carboxylate
CID 7985439
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213942

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 7213317) is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)ccc1OC(F)F.
What is the InChIKey of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is WLQGFAJUIMNHMP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21F2N3O5/c1-10(2)23-15(7-8-21-23)22-16(24)11(3)27-17(25)12-5-6-13(28-18(19)20)14(9-12)26-4/h5-11,18H,1-4H3,(H,22,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 397.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 7213317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).