1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane

C20H29ClF3N5O — CID 178058248

About 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane

1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane (PubChem CID 178058248) has the molecular formula C20H29ClF3N5O and a molecular weight of 447.93 g/mol. Its IUPAC name is 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane.

Molecular Properties

• Compound Name: 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane
• PubChem CID: 178058248
• Molecular Formula: C20H29ClF3N5O
• Molecular Weight: 447.93 g/mol
• Exact Mass: 447.20
• IUPAC Name: 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane
• SMILES: CC.CCC(C)/C=C(/c1cc(C(F)(F)F)nn1CC(C)(N)Cl)n1nccc1C(C)=O
• InChI: InChI=1S/C18H23ClF3N5O.C2H6/c1-5-11(2)8-15(27-13(12(3)28)6-7-24-27)14-9-16(18(20,21)22)25-26(14)10-17(4,19)23;1-2/h6-9,11H,5,10,23H2,1-4H3;1-2H3/b15-8-
• InChIKey: JHRTZEBMQPBWQM-ZTXYIFKNSA-N
• XLogP: 5.18
• TPSA: 78.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.93
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane?

The IUPAC name of 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane (CID 178058248) is 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane.

What is the SMILES notation for 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane?

The canonical SMILES for 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane is CC.CCC(C)/C=C(/c1cc(C(F)(F)F)nn1CC(C)(N)Cl)n1nccc1C(C)=O.

What is the InChIKey of 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane?

The InChIKey is JHRTZEBMQPBWQM-ZTXYIFKNSA-N. The full InChI is InChI=1S/C18H23ClF3N5O.C2H6/c1-5-11(2)8-15(27-13(12(3)28)6-7-24-27)14-9-16(18(20,21)22)25-26(14)10-17(4,19)23;1-2/h6-9,11H,5,10,23H2,1-4H3;1-2H3/b15-8-;.

What are the key properties of 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane?

1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane has a molecular weight of 447.93 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane is sourced from PubChem (CID 178058248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).