5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one

C27H22N4O2 — CID 16743287

IUPAC5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one
SMILESCOc1ccc(-c2cc(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)[nH]n2)cc1
InChIInChI=1S/C27H22N4O2/c1-33-24-14-12-19(13-15-24)25-17-21(27(32)29-28-25)16-22-18-31(23-10-6-3-7-11-23)30-26(22)20-8-4-2-5-9-20/h2-15,17-18H,16H2,1H3,(H,29,32)
InChIKeyPFVDCHZRHHDEAC-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.89
Rot. Bonds6

About 5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one

5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one (PubChem CID 16743287) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one
PubChem CID16743287
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one
SMILESCOc1ccc(-c2cc(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)[nH]n2)cc1
InChIInChI=1S/C27H22N4O2/c1-33-24-14-12-19(13-15-24)25-17-21(27(32)29-28-25)16-22-18-31(23-10-6-3-7-11-23)30-26(22)20-8-4-2-5-9-20/h2-15,17-18H,16H2,1H3,(H,29,32)
InChIKeyPFVDCHZRHHDEAC-UHFFFAOYSA-N
XLogP4.89
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one?
The IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one (CID 16743287) is 5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one is COc1ccc(-c2cc(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)[nH]n2)cc1.
What is the InChIKey of 5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one?
The InChIKey is PFVDCHZRHHDEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-33-24-14-12-19(13-15-24)25-17-21(27(32)29-28-25)16-22-18-31(23-10-6-3-7-11-23)30-26(22)20-8-4-2-5-9-20/h2-15,17-18H,16H2,1H3,(H,29,32).
What are the key properties of 5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one?
5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one has a molecular weight of 434.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 16743287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).