3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one

C19H29N3O — CID 123142683

IUPAC3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1CC(=Cc2cnn(CC(C)CCCC)c2CCC)C(=O)N1
InChIInChI=1S/C19H29N3O/c1-5-7-9-14(3)13-22-18(8-6-2)17(12-20-22)11-16-10-15(4)21-19(16)23/h11-12,14H,4-10,13H2,1-3H3,(H,21,23)
InChIKeyRIHCFMRZOIQKME-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.08
Rot. Bonds8

About 3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one

3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 123142683) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID123142683
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1CC(=Cc2cnn(CC(C)CCCC)c2CCC)C(=O)N1
InChIInChI=1S/C19H29N3O/c1-5-7-9-14(3)13-22-18(8-6-2)17(12-20-22)11-16-10-15(4)21-19(16)23/h11-12,14H,4-10,13H2,1-3H3,(H,21,23)
InChIKeyRIHCFMRZOIQKME-UHFFFAOYSA-N
XLogP4.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acrylamide
CID 844508
N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acrylamide
CID 844788
6-(2-methylpropyl)-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 84596675
2-[1-(4-cyclopropyl-1-methylpyrazol-5-yl)but-1-en-2-yl]-4-propyl-1H-pyrimidin-6-one
CID 136551703
3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 136560790
(E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19297741
(E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19297896
(E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
CID 19297897
(E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide
CID 167962656
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide
CID 6003962
(2E)-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]prop-2-enamide
CID 6247743
(E)-3-(1,5-dimethylpyrazol-4-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide
CID 34995712

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of 3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 123142683) is 3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for 3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for 3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1CC(=Cc2cnn(CC(C)CCCC)c2CCC)C(=O)N1.
What is the InChIKey of 3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is RIHCFMRZOIQKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-5-7-9-14(3)13-22-18(8-6-2)17(12-20-22)11-16-10-15(4)21-19(16)23/h11-12,14H,4-10,13H2,1-3H3,(H,21,23).
What are the key properties of 3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one?
3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 315.46 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 123142683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).