(4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide

C21H28N6O4 — CID 173495615

IUPAC(4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide
SMILESCCCCNC(=O)C1=NNC(=O)/C1=C\C=CC=Cc1c(C(=O)NCCCC)[nH][nH]c1=O
InChIInChI=1S/C21H28N6O4/c1-3-5-12-22-20(30)16-14(18(28)26-24-16)10-8-7-9-11-15-17(25-27-19(15)29)21(31)23-13-6-4-2/h7-11H,3-6,12-13H2,1-2H3,(H,22,30)(H,23,31)(H,26,28)(H2,25,27,29)/b8-7?,11-9?,14-10-
InChIKeyJOGQXMHWIBJWJC-MQCSIVHLSA-N
MW428.49 g/mol
LogP1.13
Rot. Bonds11

About (4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide

(4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide (PubChem CID 173495615) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name(4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide
PubChem CID173495615
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name(4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide
SMILESCCCCNC(=O)C1=NNC(=O)/C1=C\C=CC=Cc1c(C(=O)NCCCC)[nH][nH]c1=O
InChIInChI=1S/C21H28N6O4/c1-3-5-12-22-20(30)16-14(18(28)26-24-16)10-8-7-9-11-15-17(25-27-19(15)29)21(31)23-13-6-4-2/h7-11H,3-6,12-13H2,1-2H3,(H,22,30)(H,23,31)(H,26,28)(H2,25,27,29)/b8-7?,11-9?,14-10-
InChIKeyJOGQXMHWIBJWJC-MQCSIVHLSA-N
XLogP1.13
TPSA148.31 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.13
H-Bond Donors ≤ 55
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide?
The IUPAC name of (4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide (CID 173495615) is (4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide.
What is the SMILES notation for (4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide?
The canonical SMILES for (4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide is CCCCNC(=O)C1=NNC(=O)/C1=C\C=CC=Cc1c(C(=O)NCCCC)[nH][nH]c1=O.
What is the InChIKey of (4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide?
The InChIKey is JOGQXMHWIBJWJC-MQCSIVHLSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-3-5-12-22-20(30)16-14(18(28)26-24-16)10-8-7-9-11-15-17(25-27-19(15)29)21(31)23-13-6-4-2/h7-11H,3-6,12-13H2,1-2H3,(H,22,30)(H,23,31)(H,26,28)(H2,25,27,29)/b8-7?,11-9?,14-10-.
What are the key properties of (4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide?
(4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 1.13, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 173495615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).