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

IUPAC1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane
SMILESCC.CCC(C)/C=C(/c1cc(C(F)(F)F)nn1CC(C)(N)Cl)n1nccc1C(C)=O
InChIInChI=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-;
InChIKeyJHRTZEBMQPBWQM-ZTXYIFKNSA-N
MW447.93 g/mol
LogP5.18
Rot. Bonds7

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 Name1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane
PubChem CID178058248
Molecular FormulaC20H29ClF3N5O
Molecular Weight447.93 g/mol
Exact Mass447.20
IUPAC Name1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone;ethane
SMILESCC.CCC(C)/C=C(/c1cc(C(F)(F)F)nn1CC(C)(N)Cl)n1nccc1C(C)=O
InChIInChI=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-;
InChIKeyJHRTZEBMQPBWQM-ZTXYIFKNSA-N
XLogP5.18
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.93
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).