(4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one

C18H20N6O — CID 135723929

IUPAC(4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
SMILESCN(C)C1CCCc2[nH]c(/C=C3\C(=O)NN=C3c3ncccn3)cc21
InChIInChI=1S/C18H20N6O/c1-24(2)15-6-3-5-14-12(15)9-11(21-14)10-13-16(22-23-18(13)25)17-19-7-4-8-20-17/h4,7-10,15,21H,3,5-6H2,1-2H3,(H,23,25)/b13-10-
InChIKeyWFGBVRIACQUMCG-RAXLEYEMSA-N
MW336.40 g/mol
LogP1.66
Rot. Bonds3

About (4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one

(4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one (PubChem CID 135723929) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
PubChem CID135723929
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
SMILESCN(C)C1CCCc2[nH]c(/C=C3\C(=O)NN=C3c3ncccn3)cc21
InChIInChI=1S/C18H20N6O/c1-24(2)15-6-3-5-14-12(15)9-11(21-14)10-13-16(22-23-18(13)25)17-19-7-4-8-20-17/h4,7-10,15,21H,3,5-6H2,1-2H3,(H,23,25)/b13-10-
InChIKeyWFGBVRIACQUMCG-RAXLEYEMSA-N
XLogP1.66
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.66
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'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
The IUPAC name of (4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one (CID 135723929) is (4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one is CN(C)C1CCCc2[nH]c(/C=C3\C(=O)NN=C3c3ncccn3)cc21.
What is the InChIKey of (4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
The InChIKey is WFGBVRIACQUMCG-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H20N6O/c1-24(2)15-6-3-5-14-12(15)9-11(21-14)10-13-16(22-23-18(13)25)17-19-7-4-8-20-17/h4,7-10,15,21H,3,5-6H2,1-2H3,(H,23,25)/b13-10-.
What are the key properties of (4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
(4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one has a molecular weight of 336.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).