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

C22H30N6O4 — CID 89326950

IUPACN-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide
SMILESCCCCNC(=O)C1=NNC(=O)C1=CC=C(C)C=Cc1c(C(=O)NCCCC)[nH][nH]c1=O
InChIInChI=1S/C22H30N6O4/c1-4-6-12-23-21(31)17-15(19(29)27-25-17)10-8-14(3)9-11-16-18(26-28-20(16)30)22(32)24-13-7-5-2/h8-11H,4-7,12-13H2,1-3H3,(H,23,31)(H,24,32)(H,27,29)(H2,26,28,30)
InChIKeyVSMIJPMDBXXBLV-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.52
Rot. Bonds11

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

N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide (PubChem CID 89326950) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide
PubChem CID89326950
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC NameN-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide
SMILESCCCCNC(=O)C1=NNC(=O)C1=CC=C(C)C=Cc1c(C(=O)NCCCC)[nH][nH]c1=O
InChIInChI=1S/C22H30N6O4/c1-4-6-12-23-21(31)17-15(19(29)27-25-17)10-8-14(3)9-11-16-18(26-28-20(16)30)22(32)24-13-7-5-2/h8-11H,4-7,12-13H2,1-3H3,(H,23,31)(H,24,32)(H,27,29)(H2,26,28,30)
InChIKeyVSMIJPMDBXXBLV-UHFFFAOYSA-N
XLogP1.52
TPSA148.31 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.52
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 N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide?
The IUPAC name of N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide (CID 89326950) is N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide is CCCCNC(=O)C1=NNC(=O)C1=CC=C(C)C=Cc1c(C(=O)NCCCC)[nH][nH]c1=O.
What is the InChIKey of N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide?
The InChIKey is VSMIJPMDBXXBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-4-6-12-23-21(31)17-15(19(29)27-25-17)10-8-14(3)9-11-16-18(26-28-20(16)30)22(32)24-13-7-5-2/h8-11H,4-7,12-13H2,1-3H3,(H,23,31)(H,24,32)(H,27,29)(H2,26,28,30).
What are the key properties of N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide?
N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 1.52, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[5-[3-(butylcarbamoyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methylpenta-2,4-dienylidene]-5-oxo-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 89326950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).