cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone

C21H20N2O2 — CID 163264797

IUPACcyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone
SMILESC=C/C=C(/c1ccc(OC)c(C)c1)n1nc(C(=O)C2=CC=C2)cc1C
InChIInChI=1S/C21H20N2O2/c1-5-7-19(17-10-11-20(25-4)14(2)12-17)23-15(3)13-18(22-23)21(24)16-8-6-9-16/h5-13H,1H2,2-4H3/b19-7-
InChIKeyJGRPDZANIVICCM-GXHLCREISA-N
MW332.40 g/mol
LogP4.26
Rot. Bonds6

About cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone

cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone (PubChem CID 163264797) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Namecyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone
PubChem CID163264797
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Namecyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone
SMILESC=C/C=C(/c1ccc(OC)c(C)c1)n1nc(C(=O)C2=CC=C2)cc1C
InChIInChI=1S/C21H20N2O2/c1-5-7-19(17-10-11-20(25-4)14(2)12-17)23-15(3)13-18(22-23)21(24)16-8-6-9-16/h5-13H,1H2,2-4H3/b19-7-
InChIKeyJGRPDZANIVICCM-GXHLCREISA-N
XLogP4.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone?
The IUPAC name of cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone (CID 163264797) is cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone.
What is the SMILES notation for cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone?
The canonical SMILES for cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone is C=C/C=C(/c1ccc(OC)c(C)c1)n1nc(C(=O)C2=CC=C2)cc1C.
What is the InChIKey of cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone?
The InChIKey is JGRPDZANIVICCM-GXHLCREISA-N. The full InChI is InChI=1S/C21H20N2O2/c1-5-7-19(17-10-11-20(25-4)14(2)12-17)23-15(3)13-18(22-23)21(24)16-8-6-9-16/h5-13H,1H2,2-4H3/b19-7-.
What are the key properties of cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone?
cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone has a molecular weight of 332.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 163264797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).