2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide

C21H16BrN3O — CID 19397858

IUPAC2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(Cc2cccc3ccccc23)c1)c1ccccc1Br
InChIInChI=1S/C21H16BrN3O/c22-20-11-4-3-10-19(20)21(26)24-17-12-23-25(14-17)13-16-8-5-7-15-6-1-2-9-18(15)16/h1-12,14H,13H2,(H,24,26)
InChIKeyTXJHQXUDEVRVCU-UHFFFAOYSA-N
MW406.28 g/mol
LogP5.10
Rot. Bonds4

About 2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide

2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide (PubChem CID 19397858) has the molecular formula C21H16BrN3O and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide
PubChem CID19397858
Molecular FormulaC21H16BrN3O
Molecular Weight406.28 g/mol
Exact Mass405.05
IUPAC Name2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(Cc2cccc3ccccc23)c1)c1ccccc1Br
InChIInChI=1S/C21H16BrN3O/c22-20-11-4-3-10-19(20)21(26)24-17-12-23-25(14-17)13-16-8-5-7-15-6-1-2-9-18(15)16/h1-12,14H,13H2,(H,24,26)
InChIKeyTXJHQXUDEVRVCU-UHFFFAOYSA-N
XLogP5.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-ethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19267344
4-chloro-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide
CID 19399595
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide
CID 19562021
2-bromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 47267940
3-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506538
1-(4-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]urea
CID 19447846
4-bromo-1-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480992
2-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 54878147
2-bromo-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410114
4-chloro-1-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19263639
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide
CID 19538173
N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 19397856

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide (CID 19397858) is 2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(Cc2cccc3ccccc23)c1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide?
The InChIKey is TXJHQXUDEVRVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O/c22-20-11-4-3-10-19(20)21(26)24-17-12-23-25(14-17)13-16-8-5-7-15-6-1-2-9-18(15)16/h1-12,14H,13H2,(H,24,26).
What are the key properties of 2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide?
2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide has a molecular weight of 406.28 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 19397858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).