(2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese

C19H15F5MnN2O2 — CID 177064575

IUPAC(2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese
SMILESC=C/C(=C\C(C)=C/C)C(=O)c1c(C)nn(-c2c(F)c(F)c(F)c(F)c2F)c1O.[Mn]
InChIInChI=1S/C19H15F5N2O2.Mn/c1-5-8(3)7-10(6-2)18(27)11-9(4)25-26(19(11)28)17-15(23)13(21)12(20)14(22)16(17)24;/h5-7,28H,2H2,1,3-4H3;/b8-5-,10-7+;
InChIKeyVHGCXJWOJTWAGJ-ABCYDXHISA-N
MW453.27 g/mol
LogP4.84
Rot. Bonds5

About (2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese

(2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese (PubChem CID 177064575) has the molecular formula C19H15F5MnN2O2 and a molecular weight of 453.27 g/mol. Its IUPAC name is (2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese.

Molecular Properties

Compound Name(2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese
PubChem CID177064575
Molecular FormulaC19H15F5MnN2O2
Molecular Weight453.27 g/mol
Exact Mass453.04
IUPAC Name(2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese
SMILESC=C/C(=C\C(C)=C/C)C(=O)c1c(C)nn(-c2c(F)c(F)c(F)c(F)c2F)c1O.[Mn]
InChIInChI=1S/C19H15F5N2O2.Mn/c1-5-8(3)7-10(6-2)18(27)11-9(4)25-26(19(11)28)17-15(23)13(21)12(20)14(22)16(17)24;/h5-7,28H,2H2,1,3-4H3;/b8-5-,10-7+;
InChIKeyVHGCXJWOJTWAGJ-ABCYDXHISA-N
XLogP4.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 (2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese?
The IUPAC name of (2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese (CID 177064575) is (2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese.
What is the SMILES notation for (2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese?
The canonical SMILES for (2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese is C=C/C(=C\C(C)=C/C)C(=O)c1c(C)nn(-c2c(F)c(F)c(F)c(F)c2F)c1O.[Mn].
What is the InChIKey of (2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese?
The InChIKey is VHGCXJWOJTWAGJ-ABCYDXHISA-N. The full InChI is InChI=1S/C19H15F5N2O2.Mn/c1-5-8(3)7-10(6-2)18(27)11-9(4)25-26(19(11)28)17-15(23)13(21)12(20)14(22)16(17)24;/h5-7,28H,2H2,1,3-4H3;/b8-5-,10-7+;.
What are the key properties of (2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese?
(2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese has a molecular weight of 453.27 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenyl-1-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-4-methylhexa-2,4-dien-1-one;manganese is sourced from PubChem (CID 177064575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).