2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one

C18H21N3O — CID 54402595

IUPAC2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one
SMILESCC1=NN(C)C(=O)C1=CC=C1N(C)c2ccccc2C1(C)C
InChIInChI=1S/C18H21N3O/c1-12-13(17(22)21(5)19-12)10-11-16-18(2,3)14-8-6-7-9-15(14)20(16)4/h6-11H,1-5H3
InChIKeyVOMGMMYGRRNLPV-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.07
Rot. Bonds1

About 2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one

2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one (PubChem CID 54402595) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one
PubChem CID54402595
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one
SMILESCC1=NN(C)C(=O)C1=CC=C1N(C)c2ccccc2C1(C)C
InChIInChI=1S/C18H21N3O/c1-12-13(17(22)21(5)19-12)10-11-16-18(2,3)14-8-6-7-9-15(14)20(16)4/h6-11H,1-5H3
InChIKeyVOMGMMYGRRNLPV-UHFFFAOYSA-N
XLogP3.07
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.07
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

(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
CID 58473494
(2E)-1,3,3-trimethyl-2-[(2Z)-2-(2-methylindol-3-ylidene)ethylidene]indole
CID 14420631
(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 58473455
(2Z)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3,4-dihydronaphthalen-1-one
CID 96883024
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507
(2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669416
(6Z)-4-hydroxy-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 177433367
1,3,3-trimethyl-2-(nitrosomethylidene)indole
CID 4625557
1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole
CID 59079268
3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 145162776

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one (CID 54402595) is 2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one is CC1=NN(C)C(=O)C1=CC=C1N(C)c2ccccc2C1(C)C.
What is the InChIKey of 2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one?
The InChIKey is VOMGMMYGRRNLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12-13(17(22)21(5)19-12)10-11-16-18(2,3)14-8-6-7-9-15(14)20(16)4/h6-11H,1-5H3.
What are the key properties of 2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one?
2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one has a molecular weight of 295.39 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one is sourced from PubChem (CID 54402595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).