1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone

C26H28N6OS — CID 30860816

IUPAC1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone
SMILESCC(C)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c1cnn2-c1ccccc1
InChIInChI=1S/C26H28N6OS/c1-19(2)24-22-17-27-32(21-11-7-4-8-12-21)25(22)26(29-28-24)34-18-23(33)31-15-13-30(14-16-31)20-9-5-3-6-10-20/h3-12,17,19H,13-16,18H2,1-2H3
InChIKeyXZNRWBONKFMXBC-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.38
Rot. Bonds6

About 1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone

1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone (PubChem CID 30860816) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone
PubChem CID30860816
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone
SMILESCC(C)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c1cnn2-c1ccccc1
InChIInChI=1S/C26H28N6OS/c1-19(2)24-22-17-27-32(21-11-7-4-8-12-21)25(22)26(29-28-24)34-18-23(33)31-15-13-30(14-16-31)20-9-5-3-6-10-20/h3-12,17,19H,13-16,18H2,1-2H3
InChIKeyXZNRWBONKFMXBC-UHFFFAOYSA-N
XLogP4.38
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24567807
2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 50838812
2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 4612765
2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 6458768
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136934134
1-(4-phenylpiperazin-1-yl)-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylethanone
CID 46392419
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 8557711
2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone
CID 30861043
1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1173306
2-(1-phenylethylamino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 108997260
2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 35477134

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone (CID 30860816) is 1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone is CC(C)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c1cnn2-c1ccccc1.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone?
The InChIKey is XZNRWBONKFMXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-19(2)24-22-17-27-32(21-11-7-4-8-12-21)25(22)26(29-28-24)34-18-23(33)31-15-13-30(14-16-31)20-9-5-3-6-10-20/h3-12,17,19H,13-16,18H2,1-2H3.
What are the key properties of 1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone?
1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone has a molecular weight of 472.62 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone is sourced from PubChem (CID 30860816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).