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

C24H30N6O — CID 135723958

IUPAC(4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C2CC2)c1CCCCN1CCCC1
InChIInChI=1S/C24H30N6O/c1-16-19(6-2-3-9-30-10-4-5-11-30)22(17-7-8-17)21(27-16)12-20-23(28-29-24(20)31)18-13-25-15-26-14-18/h12-15,17,27H,2-11H2,1H3,(H,29,31)/b20-12+
InChIKeyJMFLXAKFQZCQQL-UDWIEESQSA-N
MW418.55 g/mol
LogP3.33
Rot. Bonds8

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

(4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one (PubChem CID 135723958) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
PubChem CID135723958
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name(4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C2CC2)c1CCCCN1CCCC1
InChIInChI=1S/C24H30N6O/c1-16-19(6-2-3-9-30-10-4-5-11-30)22(17-7-8-17)21(27-16)12-20-23(28-29-24(20)31)18-13-25-15-26-14-18/h12-15,17,27H,2-11H2,1H3,(H,29,31)/b20-12+
InChIKeyJMFLXAKFQZCQQL-UDWIEESQSA-N
XLogP3.33
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.33
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one with MolForge

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Related Compounds

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
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
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
5-methyl-3-pyrimidin-5-yl-N-pyrrolidin-1-yl-1H-pyrazole-4-carboxamide
CID 132190924
(4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
CID 135723916
(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
CID 135723928
(4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
CID 135723929
3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 135723932

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one (CID 135723958) is (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C2CC2)c1CCCCN1CCCC1.
What is the InChIKey of (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The InChIKey is JMFLXAKFQZCQQL-UDWIEESQSA-N. The full InChI is InChI=1S/C24H30N6O/c1-16-19(6-2-3-9-30-10-4-5-11-30)22(17-7-8-17)21(27-16)12-20-23(28-29-24(20)31)18-13-25-15-26-14-18/h12-15,17,27H,2-11H2,1H3,(H,29,31)/b20-12+.
What are the key properties of (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
(4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one has a molecular weight of 418.55 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).