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

C18H23ClF3N5O — CID 178058249

IUPAC1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone
SMILESCCC(C)/C=C(/c1cc(C(F)(F)F)nn1CC(C)(N)Cl)n1nccc1C(C)=O
InChIInChI=1S/C18H23ClF3N5O/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/h6-9,11H,5,10,23H2,1-4H3/b15-8-
InChIKeyLPRATAYTVRZPSM-NVNXTCNLSA-N
MW417.86 g/mol
LogP4.15
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

1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone (PubChem CID 178058249) has the molecular formula C18H23ClF3N5O and a molecular weight of 417.86 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.

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
PubChem CID178058249
Molecular FormulaC18H23ClF3N5O
Molecular Weight417.86 g/mol
Exact Mass417.15
IUPAC Name1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone
SMILESCCC(C)/C=C(/c1cc(C(F)(F)F)nn1CC(C)(N)Cl)n1nccc1C(C)=O
InChIInChI=1S/C18H23ClF3N5O/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/h6-9,11H,5,10,23H2,1-4H3/b15-8-
InChIKeyLPRATAYTVRZPSM-NVNXTCNLSA-N
XLogP4.15
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.15
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?
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 (CID 178058249) is 1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone.
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?
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 is 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?
The InChIKey is LPRATAYTVRZPSM-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H23ClF3N5O/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/h6-9,11H,5,10,23H2,1-4H3/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?
1-[2-[(Z)-1-[1-(2-amino-2-chloropropyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylpent-1-enyl]pyrazol-3-yl]ethanone has a molecular weight of 417.86 g/mol, XLogP of 4.15, 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 is sourced from PubChem (CID 178058249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).