5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one

C26H31N5O3S — CID 118351090

IUPAC5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one
SMILESCC1(COc2c(N3CCN(SCc4ccc(N)c(O)c4)CC3)cnn(-c3ccccc3)c2=O)CC1
InChIInChI=1S/C26H31N5O3S/c1-26(9-10-26)18-34-24-22(16-28-31(25(24)33)20-5-3-2-4-6-20)29-11-13-30(14-12-29)35-17-19-7-8-21(27)23(32)15-19/h2-8,15-16,32H,9-14,17-18,27H2,1H3
InChIKeyHWTQSNHEALOQKM-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.67
Rot. Bonds8

About 5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one

5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one (PubChem CID 118351090) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one
PubChem CID118351090
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one
SMILESCC1(COc2c(N3CCN(SCc4ccc(N)c(O)c4)CC3)cnn(-c3ccccc3)c2=O)CC1
InChIInChI=1S/C26H31N5O3S/c1-26(9-10-26)18-34-24-22(16-28-31(25(24)33)20-5-3-2-4-6-20)29-11-13-30(14-12-29)35-17-19-7-8-21(27)23(32)15-19/h2-8,15-16,32H,9-14,17-18,27H2,1H3
InChIKeyHWTQSNHEALOQKM-UHFFFAOYSA-N
XLogP3.67
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one?
The IUPAC name of 5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one (CID 118351090) is 5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one?
The canonical SMILES for 5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one is CC1(COc2c(N3CCN(SCc4ccc(N)c(O)c4)CC3)cnn(-c3ccccc3)c2=O)CC1.
What is the InChIKey of 5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one?
The InChIKey is HWTQSNHEALOQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-26(9-10-26)18-34-24-22(16-28-31(25(24)33)20-5-3-2-4-6-20)29-11-13-30(14-12-29)35-17-19-7-8-21(27)23(32)15-19/h2-8,15-16,32H,9-14,17-18,27H2,1H3.
What are the key properties of 5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one?
5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one has a molecular weight of 493.63 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one is sourced from PubChem (CID 118351090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).