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

C22H19FN4O2 — CID 1222386

IUPAC(4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2C)c1=O
InChIInChI=1S/C22H19FN4O2/c1-13-6-4-5-7-20(13)27-22(29)19(15(3)25-27)12-18-14(2)24-26(21(18)28)17-10-8-16(23)9-11-17/h4-12,25H,1-3H3/b18-12-
InChIKeyRGRLRKCJIZRMHI-PDGQHHTCSA-N
MW390.42 g/mol
LogP3.73
Rot. Bonds3

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

(4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one (PubChem CID 1222386) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is (4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
PubChem CID1222386
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name(4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2C)c1=O
InChIInChI=1S/C22H19FN4O2/c1-13-6-4-5-7-20(13)27-22(29)19(15(3)25-27)12-18-14(2)24-26(21(18)28)17-10-8-16(23)9-11-17/h4-12,25H,1-3H3/b18-12-
InChIKeyRGRLRKCJIZRMHI-PDGQHHTCSA-N
XLogP3.73
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one?
The IUPAC name of (4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one (CID 1222386) is (4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one is CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2C)c1=O.
What is the InChIKey of (4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one?
The InChIKey is RGRLRKCJIZRMHI-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-13-6-4-5-7-20(13)27-22(29)19(15(3)25-27)12-18-14(2)24-26(21(18)28)17-10-8-16(23)9-11-17/h4-12,25H,1-3H3/b18-12-.
What are the key properties of (4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one?
(4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one has a molecular weight of 390.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one is sourced from PubChem (CID 1222386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).