[(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate

C18H19ClF3N5O5S — CID 118027592

About [(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate

[(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate (PubChem CID 118027592) has the molecular formula C18H19ClF3N5O5S and a molecular weight of 509.89 g/mol. Its IUPAC name is [(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate
• PubChem CID: 118027592
• Molecular Formula: C18H19ClF3N5O5S
• Molecular Weight: 509.89 g/mol
• Exact Mass: 509.07
• IUPAC Name: [(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate
• SMILES: CCN(C(=O)/C(CS(=O)(=O)CCC(F)(F)F)=N\OC(C)=O)c1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C18H19ClF3N5O5S/c1-3-26(15-10-27(24-16(15)19)13-5-4-7-23-9-13)17(29)14(25-32-12(2)28)11-33(30,31)8-6-18(20,21)22/h4-5,7,9-10H,3,6,8,11H2,1-2H3/b25-14-
• InChIKey: BSORXYDJKKETSK-QFEZKATASA-N
• XLogP: 2.56
• TPSA: 123.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.89
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate (CID 118027592) is [(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate is CCN(C(=O)/C(CS(=O)(=O)CCC(F)(F)F)=N\OC(C)=O)c1cn(-c2cccnc2)nc1Cl.

What is the InChIKey of [(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate?

The InChIKey is BSORXYDJKKETSK-QFEZKATASA-N. The full InChI is InChI=1S/C18H19ClF3N5O5S/c1-3-26(15-10-27(24-16(15)19)13-5-4-7-23-9-13)17(29)14(25-32-12(2)28)11-33(30,31)8-6-18(20,21)22/h4-5,7,9-10H,3,6,8,11H2,1-2H3/b25-14-.

What are the key properties of [(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate?

[(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate has a molecular weight of 509.89 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate is sourced from PubChem (CID 118027592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).