[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate

C17H19N5O3 — CID 95636339

IUPAC[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1cccc(-n2ncc(C#N)c2N)c1
InChIInChI=1S/C17H19N5O3/c1-3-7-20-16(23)11(2)25-17(24)12-5-4-6-14(8-12)22-15(19)13(9-18)10-21-22/h4-6,8,10-11H,3,7,19H2,1-2H3,(H,20,23)/t11-/m0/s1
InChIKeyAWOFHNOQFGSDGQ-NSHDSACASA-N
MW341.37 g/mol
LogP1.40
Rot. Bonds6

About [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate (PubChem CID 95636339) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
PubChem CID95636339
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1cccc(-n2ncc(C#N)c2N)c1
InChIInChI=1S/C17H19N5O3/c1-3-7-20-16(23)11(2)25-17(24)12-5-4-6-14(8-12)22-15(19)13(9-18)10-21-22/h4-6,8,10-11H,3,7,19H2,1-2H3,(H,20,23)/t11-/m0/s1
InChIKeyAWOFHNOQFGSDGQ-NSHDSACASA-N
XLogP1.40
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 56795462
propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 75416841
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
3-(5-amino-4-cyanopyrazol-1-yl)-N-cyclopropyl-N-(3-methylbutyl)benzamide
CID 167909039
3-(5-amino-4-cyanopyrazol-1-yl)-N-methyl-N-(4-phenylphenyl)benzamide
CID 99812111
N-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-2-(2-methylpropoxy)propanamide
CID 51088181
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720895
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823
[1-oxo-1-(propylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18092071
[1-oxo-1-(propylamino)propan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 43015088
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720865
2-O-[(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-O-[(2S)-1-oxo-1-(propylamino)propan-2-yl] pyridine-2,6-dicarboxylate
CID 8884022

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate (CID 95636339) is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate is CCCNC(=O)[C@H](C)OC(=O)c1cccc(-n2ncc(C#N)c2N)c1.
What is the InChIKey of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate?
The InChIKey is AWOFHNOQFGSDGQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N5O3/c1-3-7-20-16(23)11(2)25-17(24)12-5-4-6-14(8-12)22-15(19)13(9-18)10-21-22/h4-6,8,10-11H,3,7,19H2,1-2H3,(H,20,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate?
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate has a molecular weight of 341.37 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate is sourced from PubChem (CID 95636339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).