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

C23H29N7O — CID 135724172

IUPAC(4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-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(C2CC2)c1CCCCN1CCCC1
InChIInChI=1S/C23H29N7O/c1-15-17(6-2-3-11-30-12-4-5-13-30)20(16-7-8-16)19(26-15)14-18-21(27-29-23(18)31)22-24-9-10-25-28-22/h9-10,14,16,26H,2-8,11-13H2,1H3,(H,29,31)/b18-14+
InChIKeyKXLWBDULNHJHHC-NBVRZTHBSA-N
MW419.53 g/mol
LogP2.72
Rot. Bonds8

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

(4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (PubChem CID 135724172) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-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-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
PubChem CID135724172
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name(4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-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(C2CC2)c1CCCCN1CCCC1
InChIInChI=1S/C23H29N7O/c1-15-17(6-2-3-11-30-12-4-5-13-30)20(16-7-8-16)19(26-15)14-18-21(27-29-23(18)31)22-24-9-10-25-28-22/h9-10,14,16,26H,2-8,11-13H2,1H3,(H,29,31)/b18-14+
InChIKeyKXLWBDULNHJHHC-NBVRZTHBSA-N
XLogP2.72
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.72
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-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-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-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (CID 135724172) is (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-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-(1,2,4-triazin-3-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-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)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-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The InChIKey is KXLWBDULNHJHHC-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H29N7O/c1-15-17(6-2-3-11-30-12-4-5-13-30)20(16-7-8-16)19(26-15)14-18-21(27-29-23(18)31)22-24-9-10-25-28-22/h9-10,14,16,26H,2-8,11-13H2,1H3,(H,29,31)/b18-14+.
What are the key properties of (4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
(4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one has a molecular weight of 419.53 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is sourced from PubChem (CID 135724172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).