(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one

C22H19BrN4O2 — CID 5341507

IUPAC(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C22H19BrN4O2/c1-13-4-8-17(9-5-13)26-21(28)19(14(2)24-26)12-20-15(3)25-27(22(20)29)18-10-6-16(23)7-11-18/h4-12,24H,1-3H3/b20-12-
InChIKeyBJTVCEBMCQAAHS-NDENLUEZSA-N
MW451.32 g/mol
LogP4.35
Rot. Bonds3

About (4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one

(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one (PubChem CID 5341507) has the molecular formula C22H19BrN4O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is (4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
PubChem CID5341507
Molecular FormulaC22H19BrN4O2
Molecular Weight451.32 g/mol
Exact Mass450.07
IUPAC Name(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C22H19BrN4O2/c1-13-4-8-17(9-5-13)26-21(28)19(14(2)24-26)12-20-15(3)25-27(22(20)29)18-10-6-16(23)7-11-18/h4-12,24H,1-3H3/b20-12-
InChIKeyBJTVCEBMCQAAHS-NDENLUEZSA-N
XLogP4.35
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 1089719
5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(3-methylphenyl)pyrazol-3-one
CID 1352736
4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 6087952
(4Z)-5-methyl-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(4-nitrophenyl)pyrazol-3-one
CID 15960358
2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 3382705
(4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
CID 1002925
5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 1203065
5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135625963
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 5490855
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572
2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one
CID 135432704

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one?
The IUPAC name of (4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one (CID 5341507) is (4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one is CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of (4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one?
The InChIKey is BJTVCEBMCQAAHS-NDENLUEZSA-N. The full InChI is InChI=1S/C22H19BrN4O2/c1-13-4-8-17(9-5-13)26-21(28)19(14(2)24-26)12-20-15(3)25-27(22(20)29)18-10-6-16(23)7-11-18/h4-12,24H,1-3H3/b20-12-.
What are the key properties of (4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one?
(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one has a molecular weight of 451.32 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one is sourced from PubChem (CID 5341507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).