5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one

C23H22N2O4 — CID 58543388

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one
SMILESCOc1cccc2c(-c3c(-c4cc(C(C)C)c(O)cc4O)[nH][nH]c3=O)cccc12
InChIInChI=1S/C23H22N2O4/c1-12(2)16-10-17(19(27)11-18(16)26)22-21(23(28)25-24-22)15-8-4-7-14-13(15)6-5-9-20(14)29-3/h4-12,26-27H,1-3H3,(H2,24,25,28)
InChIKeyYVPWPOHVCRJDJM-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.73
Rot. Bonds4

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one (PubChem CID 58543388) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one
PubChem CID58543388
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one
SMILESCOc1cccc2c(-c3c(-c4cc(C(C)C)c(O)cc4O)[nH][nH]c3=O)cccc12
InChIInChI=1S/C23H22N2O4/c1-12(2)16-10-17(19(27)11-18(16)26)22-21(23(28)25-24-22)15-8-4-7-14-13(15)6-5-9-20(14)29-3/h4-12,26-27H,1-3H3,(H2,24,25,28)
InChIKeyYVPWPOHVCRJDJM-UHFFFAOYSA-N
XLogP4.73
TPSA98.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one (CID 58543388) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one is COc1cccc2c(-c3c(-c4cc(C(C)C)c(O)cc4O)[nH][nH]c3=O)cccc12.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one?
The InChIKey is YVPWPOHVCRJDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-12(2)16-10-17(19(27)11-18(16)26)22-21(23(28)25-24-22)15-8-4-7-14-13(15)6-5-9-20(14)29-3/h4-12,26-27H,1-3H3,(H2,24,25,28).
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one has a molecular weight of 390.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-methoxynaphthalen-1-yl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 58543388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).