(4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one

C21H28N6O — CID 135723935

IUPAC(4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
SMILESCCN(CC)Cc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2ccncn2)c1C(C)C
InChIInChI=1S/C21H28N6O/c1-6-27(7-2)11-16-14(5)24-18(19(16)13(3)4)10-15-20(25-26-21(15)28)17-8-9-22-12-23-17/h8-10,12-13,24H,6-7,11H2,1-5H3,(H,26,28)/b15-10+
InChIKeyXVEWZFCUQWCQDG-XNTDXEJSSA-N
MW380.50 g/mol
LogP3.00
Rot. Bonds7

About (4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one

(4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one (PubChem CID 135723935) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is (4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
PubChem CID135723935
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name(4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
SMILESCCN(CC)Cc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2ccncn2)c1C(C)C
InChIInChI=1S/C21H28N6O/c1-6-27(7-2)11-16-14(5)24-18(19(16)13(3)4)10-15-20(25-26-21(15)28)17-8-9-22-12-23-17/h8-10,12-13,24H,6-7,11H2,1-5H3,(H,26,28)/b15-10+
InChIKeyXVEWZFCUQWCQDG-XNTDXEJSSA-N
XLogP3.00
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-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

(4Z)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 136109051
1-ethyl-4-({[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
CID 46995658
1-cyclopentyl-4-({[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
CID 46998072
5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine
CID 141034238
4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 150501599
4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770786
2-ethyl-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide
CID 137844575
2-cyclopent-2-en-1-yl-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]acetamide
CID 45831582
N-{[2-(Diethylamino)pyridin-3-YL]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-YL)acetamide
CID 56753831
(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610196
3-[2-(dimethylamino)pyrimidin-5-yl]-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]prop-2-enamide
CID 168452106
8-ethyl-2-(ethylamino)-4-methyl-6-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 16124361

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one (CID 135723935) is (4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one is CCN(CC)Cc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2ccncn2)c1C(C)C.
What is the InChIKey of (4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
The InChIKey is XVEWZFCUQWCQDG-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H28N6O/c1-6-27(7-2)11-16-14(5)24-18(19(16)13(3)4)10-15-20(25-26-21(15)28)17-8-9-22-12-23-17/h8-10,12-13,24H,6-7,11H2,1-5H3,(H,26,28)/b15-10+.
What are the key properties of (4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
(4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one has a molecular weight of 380.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).