[4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone

C21H12Br2N2O3 — CID 139086896

IUPAC[4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cnn(C(=O)c2cccc3ccccc23)c1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C21H12Br2N2O3/c22-14-8-17(20(27)18(23)9-14)19(26)13-10-24-25(11-13)21(28)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,27H
InChIKeyVWTPEJQZZUDFJF-UHFFFAOYSA-N
MW500.15 g/mol
LogP5.19
Rot. Bonds3

About [4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone

[4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone (PubChem CID 139086896) has the molecular formula C21H12Br2N2O3 and a molecular weight of 500.15 g/mol. Its IUPAC name is [4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone
PubChem CID139086896
Molecular FormulaC21H12Br2N2O3
Molecular Weight500.15 g/mol
Exact Mass497.92
IUPAC Name[4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cnn(C(=O)c2cccc3ccccc23)c1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C21H12Br2N2O3/c22-14-8-17(20(27)18(23)9-14)19(26)13-10-24-25(11-13)21(28)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,27H
InChIKeyVWTPEJQZZUDFJF-UHFFFAOYSA-N
XLogP5.19
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.15
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone
CID 688693
[4-(2-Hydroxybenzoyl)pyrazol-1-yl]-phenylmethanone
CID 3914259
(4-Bromophenyl)-[3-(3,5-dibromo-2-hydroxyphenyl)pyrazol-1-yl]methanone
CID 155513461
5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide
CID 170513368
5-bromo-2-hydroxy-N-{[(3M)-3-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}benzamide
CID 170513370
(1-Benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone
CID 174513007
4-(3,5-Dibromo-2-hydroxybenzoyl)-1-phenylpyrazole
CID 12433281
[4-(5-Bromo-2-hydroxybenzoyl)pyrazol-1-yl]-pyridin-3-ylmethanone
CID 17568824
N-[(1-benzylpyrazol-4-yl)methyl]-3,5-dibromo-2-hydroxy-N-methylbenzamide
CID 40044411
(5-Bromo-2-hydroxyphenyl)(1-ethyl-1H-pyrazol-4-yl)methanone
CID 70700479
1-[4-(5-Bromo-2-hydroxybenzoyl)pyrazol-1-yl]propan-1-one
CID 167821063

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone (CID 139086896) is [4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone is O=C(c1cnn(C(=O)c2cccc3ccccc23)c1)c1cc(Br)cc(Br)c1O.
What is the InChIKey of [4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is VWTPEJQZZUDFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br2N2O3/c22-14-8-17(20(27)18(23)9-14)19(26)13-10-24-25(11-13)21(28)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,27H.
What are the key properties of [4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone?
[4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 500.15 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dibromo-2-hydroxybenzoyl)pyrazol-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 139086896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).