[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate

C17H17N5O3 — CID 56795462

IUPAC[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)NC1CC1
InChIInChI=1S/C17H17N5O3/c1-10(16(23)21-13-5-6-13)25-17(24)11-3-2-4-14(7-11)22-15(19)12(8-18)9-20-22/h2-4,7,9-10,13H,5-6,19H2,1H3,(H,21,23)
InChIKeyKNJYHBDXPGSFEV-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.15
Rot. Bonds5

About [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate

[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate (PubChem CID 56795462) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
PubChem CID56795462
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)NC1CC1
InChIInChI=1S/C17H17N5O3/c1-10(16(23)21-13-5-6-13)25-17(24)11-3-2-4-14(7-11)22-15(19)12(8-18)9-20-22/h2-4,7,9-10,13H,5-6,19H2,1H3,(H,21,23)
InChIKeyKNJYHBDXPGSFEV-UHFFFAOYSA-N
XLogP1.15
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate?
The IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate (CID 56795462) is [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate.
What is the SMILES notation for [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate?
The canonical SMILES for [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate is CC(OC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate?
The InChIKey is KNJYHBDXPGSFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-10(16(23)21-13-5-6-13)25-17(24)11-3-2-4-14(7-11)22-15(19)12(8-18)9-20-22/h2-4,7,9-10,13H,5-6,19H2,1H3,(H,21,23).
What are the key properties of [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate?
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate has a molecular weight of 339.36 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate is sourced from PubChem (CID 56795462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).