(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane

C21H31F6N3O — CID 178058530

IUPAC(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane
SMILESCCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)N.CCC(F)(F)F
InChIInChI=1S/C18H26F3N3O.C3H5F3/c1-6-12(2)9-14(8-7-13(3)25)15-10-16(18(19,20)21)23-24(15)11-17(4,5)22;1-2-3(4,5)6/h7-10,12H,6,11,22H2,1-5H3;2H2,1H3/b8-7-,14-9+;
InChIKeyIMKVCXRYFIXPGH-AENWIXSNSA-N
MW455.49 g/mol
LogP6.17
Rot. Bonds7

About (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane

(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane (PubChem CID 178058530) has the molecular formula C21H31F6N3O and a molecular weight of 455.49 g/mol. Its IUPAC name is (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane.

Molecular Properties

Compound Name(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane
PubChem CID178058530
Molecular FormulaC21H31F6N3O
Molecular Weight455.49 g/mol
Exact Mass455.24
IUPAC Name(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane
SMILESCCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)N.CCC(F)(F)F
InChIInChI=1S/C18H26F3N3O.C3H5F3/c1-6-12(2)9-14(8-7-13(3)25)15-10-16(18(19,20)21)23-24(15)11-17(4,5)22;1-2-3(4,5)6/h7-10,12H,6,11,22H2,1-5H3;2H2,1H3/b8-7-,14-9+;
InChIKeyIMKVCXRYFIXPGH-AENWIXSNSA-N
XLogP6.17
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane?
The IUPAC name of (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane (CID 178058530) is (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane.
What is the SMILES notation for (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane?
The canonical SMILES for (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane is CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)N.CCC(F)(F)F.
What is the InChIKey of (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane?
The InChIKey is IMKVCXRYFIXPGH-AENWIXSNSA-N. The full InChI is InChI=1S/C18H26F3N3O.C3H5F3/c1-6-12(2)9-14(8-7-13(3)25)15-10-16(18(19,20)21)23-24(15)11-17(4,5)22;1-2-3(4,5)6/h7-10,12H,6,11,22H2,1-5H3;2H2,1H3/b8-7-,14-9+;.
What are the key properties of (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane?
(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane has a molecular weight of 455.49 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;1,1,1-trifluoropropane is sourced from PubChem (CID 178058530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).