4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

C21H17BrN2O2 — CID 90654861

IUPAC4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(Br)ccc23)cc1
InChIInChI=1S/C21H17BrN2O2/c1-12-2-4-13(5-3-12)20-18(21(26)24-23-20)11-17-16-8-7-15(22)10-14(16)6-9-19(17)25/h2-10,25H,11H2,1H3,(H2,23,24,26)
InChIKeySRPBDXPQYUSWFL-UHFFFAOYSA-N
MW409.28 g/mol
LogP4.89
Rot. Bonds3

About 4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 90654861) has the molecular formula C21H17BrN2O2 and a molecular weight of 409.28 g/mol. Its IUPAC name is 4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID90654861
Molecular FormulaC21H17BrN2O2
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC Name4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(Br)ccc23)cc1
InChIInChI=1S/C21H17BrN2O2/c1-12-2-4-13(5-3-12)20-18(21(26)24-23-20)11-17-16-8-7-15(22)10-14(16)6-9-19(17)25/h2-10,25H,11H2,1H3,(H2,23,24,26)
InChIKeySRPBDXPQYUSWFL-UHFFFAOYSA-N
XLogP4.89
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (CID 90654861) is 4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is Cc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(Br)ccc23)cc1.
What is the InChIKey of 4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is SRPBDXPQYUSWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O2/c1-12-2-4-13(5-3-12)20-18(21(26)24-23-20)11-17-16-8-7-15(22)10-14(16)6-9-19(17)25/h2-10,25H,11H2,1H3,(H2,23,24,26).
What are the key properties of 4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 409.28 g/mol, XLogP of 4.89, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 90654861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).