(4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one

C25H32N6O — CID 135723940

IUPAC(4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2ncccn2)c(C2CC2)c1CCCN1C(C)CCC1C
InChIInChI=1S/C25H32N6O/c1-15-7-8-16(2)31(15)13-4-6-19-17(3)28-21(22(19)18-9-10-18)14-20-23(29-30-25(20)32)24-26-11-5-12-27-24/h5,11-12,14-16,18,28H,4,6-10,13H2,1-3H3,(H,30,32)/b20-14+
InChIKeyHQNZLHCEPZLNNT-XSFVSMFZSA-N
MW432.57 g/mol
LogP3.71
Rot. Bonds7

About (4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one

(4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one (PubChem CID 135723940) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is (4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
PubChem CID135723940
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name(4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2ncccn2)c(C2CC2)c1CCCN1C(C)CCC1C
InChIInChI=1S/C25H32N6O/c1-15-7-8-16(2)31(15)13-4-6-19-17(3)28-21(22(19)18-9-10-18)14-20-23(29-30-25(20)32)24-26-11-5-12-27-24/h5,11-12,14-16,18,28H,4,6-10,13H2,1-3H3,(H,30,32)/b20-14+
InChIKeyHQNZLHCEPZLNNT-XSFVSMFZSA-N
XLogP3.71
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.71
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-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one with MolForge

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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
2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 57294772
5-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 69627388
5-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 69627595
4-[2-[[4-[2-(diethylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660046
4-[2-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660197
4-[2-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660345
4-[2-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660366
4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-5-pyrimidin-4-ylpyrazolidin-3-one
CID 69661250

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one (CID 135723940) is (4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2ncccn2)c(C2CC2)c1CCCN1C(C)CCC1C.
What is the InChIKey of (4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
The InChIKey is HQNZLHCEPZLNNT-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H32N6O/c1-15-7-8-16(2)31(15)13-4-6-19-17(3)28-21(22(19)18-9-10-18)14-20-23(29-30-25(20)32)24-26-11-5-12-27-24/h5,11-12,14-16,18,28H,4,6-10,13H2,1-3H3,(H,30,32)/b20-14+.
What are the key properties of (4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
(4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one has a molecular weight of 432.57 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).