(4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one

C18H19N3O — CID 875502

IUPAC(4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(C)c1C
InChIInChI=1S/C18H19N3O/c1-12-10-15(14(3)20(12)4)11-17-13(2)19-21(18(17)22)16-8-6-5-7-9-16/h5-11H,1-4H3/b17-11-
InChIKeyBOUAFVMSMXSUPJ-BOPFTXTBSA-N
MW293.37 g/mol
LogP3.45
Rot. Bonds2

About (4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one

(4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one (PubChem CID 875502) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is (4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one
PubChem CID875502
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name(4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(C)c1C
InChIInChI=1S/C18H19N3O/c1-12-10-15(14(3)20(12)4)11-17-13(2)19-21(18(17)22)16-8-6-5-7-9-16/h5-11H,1-4H3/b17-11-
InChIKeyBOUAFVMSMXSUPJ-BOPFTXTBSA-N
XLogP3.45
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(Z)-4-((2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
CID 1275683
(Z)-4-((2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
CID 6181903
CID 6381580
CID 6381580
N-(cyclopentylideneamino)-4-(2,5-dimethyl-1-pyrrolyl)benzamide
CID 4393750
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 1202959
3-[(2,5-Dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione
CID 2313209
5,7-Dimethyl-2-phenylpyrrolizin-3-one
CID 127034199
(4Z)-5-methyl-2-phenyl-4-(pyridin-3-ylmethylidene)-2,4-dihydro-3H-pyrazol-3-one
CID 5338711
(4Z)-5-methyl-2-phenyl-4-(pyridin-4-ylmethylidene)pyrazol-3-one
CID 6281098
4-(2,5-dimethylpyrrol-1-yl)-N-(isopropylideneamino)benzamide
CID 76330753
Cgs 22745
CID 6439321
(4Z)-4-{[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 1109646

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one?
The IUPAC name of (4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one (CID 875502) is (4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(C)c1C.
What is the InChIKey of (4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one?
The InChIKey is BOUAFVMSMXSUPJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H19N3O/c1-12-10-15(14(3)20(12)4)11-17-13(2)19-21(18(17)22)16-8-6-5-7-9-16/h5-11H,1-4H3/b17-11-.
What are the key properties of (4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one?
(4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one has a molecular weight of 293.37 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methyl-2-phenyl-4-[(1,2,5-trimethylpyrrol-3-yl)methylidene]pyrazol-3-one is sourced from PubChem (CID 875502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).