5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one

C19H15F5N2O2 — CID 177064817

IUPAC5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
SMILESC=C/C(C)=C(\C(=C)C)C(=O)c1c(C)[nH]n(-c2c(F)c(F)c(F)c(F)c2F)c1=O
InChIInChI=1S/C19H15F5N2O2/c1-6-8(4)10(7(2)3)18(27)11-9(5)25-26(19(11)28)17-15(23)13(21)12(20)14(22)16(17)24/h6,25H,1-2H2,3-5H3/b10-8+
InChIKeyPHBVSKCMIUYUGM-CSKARUKUSA-N
MW398.33 g/mol
LogP4.43
Rot. Bonds5

About 5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one

5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one (PubChem CID 177064817) has the molecular formula C19H15F5N2O2 and a molecular weight of 398.33 g/mol. Its IUPAC name is 5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
PubChem CID177064817
Molecular FormulaC19H15F5N2O2
Molecular Weight398.33 g/mol
Exact Mass398.11
IUPAC Name5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
SMILESC=C/C(C)=C(\C(=C)C)C(=O)c1c(C)[nH]n(-c2c(F)c(F)c(F)c(F)c2F)c1=O
InChIInChI=1S/C19H15F5N2O2/c1-6-8(4)10(7(2)3)18(27)11-9(5)25-26(19(11)28)17-15(23)13(21)12(20)14(22)16(17)24/h6,25H,1-2H2,3-5H3/b10-8+
InChIKeyPHBVSKCMIUYUGM-CSKARUKUSA-N
XLogP4.43
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one (CID 177064817) is 5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one is C=C/C(C)=C(\C(=C)C)C(=O)c1c(C)[nH]n(-c2c(F)c(F)c(F)c(F)c2F)c1=O.
What is the InChIKey of 5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one?
The InChIKey is PHBVSKCMIUYUGM-CSKARUKUSA-N. The full InChI is InChI=1S/C19H15F5N2O2/c1-6-8(4)10(7(2)3)18(27)11-9(5)25-26(19(11)28)17-15(23)13(21)12(20)14(22)16(17)24/h6,25H,1-2H2,3-5H3/b10-8+.
What are the key properties of 5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one?
5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one has a molecular weight of 398.33 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 177064817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).