(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one

C21H29N7O — CID 135723993

IUPAC(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C(C)C)c1CCCCN(C)C
InChIInChI=1S/C21H29N7O/c1-13(2)18-15(8-6-7-11-28(4)5)14(3)24-17(18)12-16-19(25-27-21(16)29)20-22-9-10-23-26-20/h9-10,12-13,24H,6-8,11H2,1-5H3,(H,27,29)/b16-12+
InChIKeyUTSLAKIXYDFINJ-FOWTUZBSSA-N
MW395.51 g/mol
LogP2.43
Rot. Bonds8

About (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one

(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (PubChem CID 135723993) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
PubChem CID135723993
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C(C)C)c1CCCCN(C)C
InChIInChI=1S/C21H29N7O/c1-13(2)18-15(8-6-7-11-28(4)5)14(3)24-17(18)12-16-19(25-27-21(16)29)20-22-9-10-23-26-20/h9-10,12-13,24H,6-8,11H2,1-5H3,(H,27,29)/b16-12+
InChIKeyUTSLAKIXYDFINJ-FOWTUZBSSA-N
XLogP2.43
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (CID 135723993) is (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C(C)C)c1CCCCN(C)C.
What is the InChIKey of (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The InChIKey is UTSLAKIXYDFINJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H29N7O/c1-13(2)18-15(8-6-7-11-28(4)5)14(3)24-17(18)12-16-19(25-27-21(16)29)20-22-9-10-23-26-20/h9-10,12-13,24H,6-8,11H2,1-5H3,(H,27,29)/b16-12+.
What are the key properties of (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one has a molecular weight of 395.51 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is sourced from PubChem (CID 135723993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).