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

C24H30N6O — CID 135723982

IUPAC(4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2ccncn2)c(C2CC2)c1CCCCNC1CCC1
InChIInChI=1S/C24H30N6O/c1-15-18(7-2-3-11-26-17-5-4-6-17)22(16-8-9-16)21(28-15)13-19-23(29-30-24(19)31)20-10-12-25-14-27-20/h10,12-14,16-17,26,28H,2-9,11H2,1H3,(H,30,31)/b19-13+
InChIKeyXHPGOVCJQODNNO-CPNJWEJPSA-N
MW418.55 g/mol
LogP3.37
Rot. Bonds9

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

(4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one (PubChem CID 135723982) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
PubChem CID135723982
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name(4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2ccncn2)c(C2CC2)c1CCCCNC1CCC1
InChIInChI=1S/C24H30N6O/c1-15-18(7-2-3-11-26-17-5-4-6-17)22(16-8-9-16)21(28-15)13-19-23(29-30-24(19)31)20-10-12-25-14-27-20/h10,12-14,16-17,26,28H,2-9,11H2,1H3,(H,30,31)/b19-13+
InChIKeyXHPGOVCJQODNNO-CPNJWEJPSA-N
XLogP3.37
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.37
H-Bond Donors ≤ 53
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-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-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
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-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-4-yl-3H-pyrazol-5-one
CID 69661239
4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-5-pyrimidin-4-ylpyrazolidin-3-one
CID 69661250
4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
CID 91086472
(4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione
CID 126558499
(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
CID 135723928

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one (CID 135723982) is (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2ccncn2)c(C2CC2)c1CCCCNC1CCC1.
What is the InChIKey of (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
The InChIKey is XHPGOVCJQODNNO-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H30N6O/c1-15-18(7-2-3-11-26-17-5-4-6-17)22(16-8-9-16)21(28-15)13-19-23(29-30-24(19)31)20-10-12-25-14-27-20/h10,12-14,16-17,26,28H,2-9,11H2,1H3,(H,30,31)/b19-13+.
What are the key properties of (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
(4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one has a molecular weight of 418.55 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).