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

C23H30N6O — CID 135723973

IUPAC(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2ncccn2)c(C(C)C)c1CCCN1CCCC1
InChIInChI=1S/C23H30N6O/c1-15(2)20-17(8-6-13-29-11-4-5-12-29)16(3)26-19(20)14-18-21(27-28-23(18)30)22-24-9-7-10-25-22/h7,9-10,14-15,26H,4-6,8,11-13H2,1-3H3,(H,28,30)/b18-14+
InChIKeyXQXOXSXUFRQOIW-NBVRZTHBSA-N
MW406.53 g/mol
LogP3.18
Rot. Bonds7

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

(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one (PubChem CID 135723973) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
PubChem CID135723973
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2ncccn2)c(C(C)C)c1CCCN1CCCC1
InChIInChI=1S/C23H30N6O/c1-15(2)20-17(8-6-13-29-11-4-5-12-29)16(3)26-19(20)14-18-21(27-28-23(18)30)22-24-9-7-10-25-22/h7,9-10,14-15,26H,4-6,8,11-13H2,1-3H3,(H,28,30)/b18-14+
InChIKeyXQXOXSXUFRQOIW-NBVRZTHBSA-N
XLogP3.18
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.18
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-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

cyclobutyl-[3-[4-[2-(propylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 118739879
cyclopropyl-[3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 118739900
cyclopropyl-[3-[4-[2-(2-methylpropylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 118739901
cyclobutyl-[3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 118739902
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
(4S)-1-(2-methylpropyl)-4-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-2-one
CID 28099612
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
1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 168965048
[(3S,4S)-3-(3-Cyclopropyl-1H-1,2,4-triazol-5-YL)-4-(fluoromethyl)tetrahydro-1H-pyrrol-1-YL](2-methyl-4-pyridyl)methanone
CID 137903861
1-isobutyl-4-[5-(3-pyridinyl)-1H-imidazol-2-yl]-2-pyrrolidinone
CID 45214486
1-[4-[4-(2-propylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one
CID 92590669

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one (CID 135723973) is (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2ncccn2)c(C(C)C)c1CCCN1CCCC1.
What is the InChIKey of (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
The InChIKey is XQXOXSXUFRQOIW-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H30N6O/c1-15(2)20-17(8-6-13-29-11-4-5-12-29)16(3)26-19(20)14-18-21(27-28-23(18)30)22-24-9-7-10-25-22/h7,9-10,14-15,26H,4-6,8,11-13H2,1-3H3,(H,28,30)/b18-14+.
What are the key properties of (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one has a molecular weight of 406.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).