4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one

C23H22N4O6 — CID 155520387

IUPAC4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one
SMILESCN1CCN(c2ccc(-c3cc(=O)c4c(O)cc(O)c(Oc5c[nH][nH]c5=O)c4o3)cc2)CC1
InChIInChI=1S/C23H22N4O6/c1-26-6-8-27(9-7-26)14-4-2-13(3-5-14)18-11-16(29)20-15(28)10-17(30)21(22(20)32-18)33-19-12-24-25-23(19)31/h2-5,10-12,28,30H,6-9H2,1H3,(H2,24,25,31)
InChIKeyCLIMULGDRWHCBK-UHFFFAOYSA-N
MW450.45 g/mol
LogP2.43
Rot. Bonds4

About 4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one

4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one (PubChem CID 155520387) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one
PubChem CID155520387
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one
SMILESCN1CCN(c2ccc(-c3cc(=O)c4c(O)cc(O)c(Oc5c[nH][nH]c5=O)c4o3)cc2)CC1
InChIInChI=1S/C23H22N4O6/c1-26-6-8-27(9-7-26)14-4-2-13(3-5-14)18-11-16(29)20-15(28)10-17(30)21(22(20)32-18)33-19-12-24-25-23(19)31/h2-5,10-12,28,30H,6-9H2,1H3,(H2,24,25,31)
InChIKeyCLIMULGDRWHCBK-UHFFFAOYSA-N
XLogP2.43
TPSA135.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one (CID 155520387) is 4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one is CN1CCN(c2ccc(-c3cc(=O)c4c(O)cc(O)c(Oc5c[nH][nH]c5=O)c4o3)cc2)CC1.
What is the InChIKey of 4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one?
The InChIKey is CLIMULGDRWHCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-26-6-8-27(9-7-26)14-4-2-13(3-5-14)18-11-16(29)20-15(28)10-17(30)21(22(20)32-18)33-19-12-24-25-23(19)31/h2-5,10-12,28,30H,6-9H2,1H3,(H2,24,25,31).
What are the key properties of 4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one?
4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one has a molecular weight of 450.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 155520387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).