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

C24H33N7O — CID 135724121

IUPAC(4E)-4-[[5-methyl-4-(4-piperidin-1-ylbutyl)-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)c1CCCCN1CCCCC1
InChIInChI=1S/C24H33N7O/c1-16(2)21-18(9-5-8-14-31-12-6-4-7-13-31)17(3)27-20(21)15-19-22(28-30-24(19)32)23-25-10-11-26-29-23/h10-11,15-16,27H,4-9,12-14H2,1-3H3,(H,30,32)/b19-15+
InChIKeyUOPNVUDQTIRLLL-XDJHFCHBSA-N
MW435.58 g/mol
LogP3.36
Rot. Bonds8

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

(4E)-4-[[5-methyl-4-(4-piperidin-1-ylbutyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (PubChem CID 135724121) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is (4E)-4-[[5-methyl-4-(4-piperidin-1-ylbutyl)-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-[[5-methyl-4-(4-piperidin-1-ylbutyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
PubChem CID135724121
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name(4E)-4-[[5-methyl-4-(4-piperidin-1-ylbutyl)-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)c1CCCCN1CCCCC1
InChIInChI=1S/C24H33N7O/c1-16(2)21-18(9-5-8-14-31-12-6-4-7-13-31)17(3)27-20(21)15-19-22(28-30-24(19)32)23-25-10-11-26-29-23/h10-11,15-16,27H,4-9,12-14H2,1-3H3,(H,30,32)/b19-15+
InChIKeyUOPNVUDQTIRLLL-XDJHFCHBSA-N
XLogP3.36
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.36
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-[[5-methyl-4-(4-piperidin-1-ylbutyl)-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-[[5-methyl-4-(4-piperidin-1-ylbutyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (CID 135724121) is (4E)-4-[[5-methyl-4-(4-piperidin-1-ylbutyl)-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-[[5-methyl-4-(4-piperidin-1-ylbutyl)-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-[[5-methyl-4-(4-piperidin-1-ylbutyl)-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)c1CCCCN1CCCCC1.
What is the InChIKey of (4E)-4-[[5-methyl-4-(4-piperidin-1-ylbutyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The InChIKey is UOPNVUDQTIRLLL-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H33N7O/c1-16(2)21-18(9-5-8-14-31-12-6-4-7-13-31)17(3)27-20(21)15-19-22(28-30-24(19)32)23-25-10-11-26-29-23/h10-11,15-16,27H,4-9,12-14H2,1-3H3,(H,30,32)/b19-15+.
What are the key properties of (4E)-4-[[5-methyl-4-(4-piperidin-1-ylbutyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
(4E)-4-[[5-methyl-4-(4-piperidin-1-ylbutyl)-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 435.58 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-methyl-4-(4-piperidin-1-ylbutyl)-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 135724121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).