2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate

C17H21ClN4O4 — CID 86700580

About 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate

2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate (PubChem CID 86700580) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate
• PubChem CID: 86700580
• Molecular Formula: C17H21ClN4O4
• Molecular Weight: 380.83 g/mol
• Exact Mass: 380.13
• IUPAC Name: 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate
• SMILES: CC(=O)OCCN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C17H21ClN4O4/c1-12(23)25-9-8-21(16(24)26-17(2,3)4)14-11-22(20-15(14)18)13-6-5-7-19-10-13/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: FNPUPFPFFPBWKI-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.83
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate?

The IUPAC name of 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate (CID 86700580) is 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate.

What is the SMILES notation for 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate?

The canonical SMILES for 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate is CC(=O)OCCN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl.

What is the InChIKey of 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate?

The InChIKey is FNPUPFPFFPBWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4/c1-12(23)25-9-8-21(16(24)26-17(2,3)4)14-11-22(20-15(14)18)13-6-5-7-19-10-13/h5-7,10-11H,8-9H2,1-4H3.

What are the key properties of 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate?

2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate has a molecular weight of 380.83 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate is sourced from PubChem (CID 86700580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).