1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone

C34H26N8O2 — CID 71552211

IUPAC1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1-c1nnc(-c2cn(-c3ccccc3)nc2C(C)=O)c2c(C)n(-c3ccccc3)nc12
InChIInChI=1S/C34H26N8O2/c1-21-29-32(27-19-40(37-30(27)22(2)43)24-13-7-4-8-14-24)35-36-33(34(29)39-42(21)26-17-11-6-12-18-26)28-20-41(38-31(28)23(3)44)25-15-9-5-10-16-25/h4-20H,1-3H3
InChIKeyQSUYNYSFCLKZKP-UHFFFAOYSA-N
MW578.64 g/mol
LogP6.23
Rot. Bonds7

About 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone

1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone (PubChem CID 71552211) has the molecular formula C34H26N8O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone
PubChem CID71552211
Molecular FormulaC34H26N8O2
Molecular Weight578.64 g/mol
Exact Mass578.22
IUPAC Name1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1-c1nnc(-c2cn(-c3ccccc3)nc2C(C)=O)c2c(C)n(-c3ccccc3)nc12
InChIInChI=1S/C34H26N8O2/c1-21-29-32(27-19-40(37-30(27)22(2)43)24-13-7-4-8-14-24)35-36-33(34(29)39-42(21)26-17-11-6-12-18-26)28-20-41(38-31(28)23(3)44)25-15-9-5-10-16-25/h4-20H,1-3H3
InChIKeyQSUYNYSFCLKZKP-UHFFFAOYSA-N
XLogP6.23
TPSA113.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone (CID 71552211) is 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccccc2)cc1-c1nnc(-c2cn(-c3ccccc3)nc2C(C)=O)c2c(C)n(-c3ccccc3)nc12.
What is the InChIKey of 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone?
The InChIKey is QSUYNYSFCLKZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N8O2/c1-21-29-32(27-19-40(37-30(27)22(2)43)24-13-7-4-8-14-24)35-36-33(34(29)39-42(21)26-17-11-6-12-18-26)28-20-41(38-31(28)23(3)44)25-15-9-5-10-16-25/h4-20H,1-3H3.
What are the key properties of 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone?
1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone has a molecular weight of 578.64 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone is sourced from PubChem (CID 71552211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).