3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide

C17H18BrN5O — CID 19290716

IUPAC3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
SMILESCCn1cc(CNC(=O)c2cccc(Cn3cc(Br)cn3)c2)cn1
InChIInChI=1S/C17H18BrN5O/c1-2-22-11-14(8-20-22)7-19-17(24)15-5-3-4-13(6-15)10-23-12-16(18)9-21-23/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,19,24)
InChIKeyQSIMDOILSXRBLM-UHFFFAOYSA-N
MW388.27 g/mol
LogP2.84
Rot. Bonds6

About 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide

3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide (PubChem CID 19290716) has the molecular formula C17H18BrN5O and a molecular weight of 388.27 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
PubChem CID19290716
Molecular FormulaC17H18BrN5O
Molecular Weight388.27 g/mol
Exact Mass387.07
IUPAC Name3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
SMILESCCn1cc(CNC(=O)c2cccc(Cn3cc(Br)cn3)c2)cn1
InChIInChI=1S/C17H18BrN5O/c1-2-22-11-14(8-20-22)7-19-17(24)15-5-3-4-13(6-15)10-23-12-16(18)9-21-23/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,19,24)
InChIKeyQSIMDOILSXRBLM-UHFFFAOYSA-N
XLogP2.84
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethylpyrazol-4-yl)methyl]-3-methylbenzamide
CID 19290566
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330938
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282362
3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290622
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
CID 19282558
2-(4-bromopyrazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]acetamide
CID 19524572
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19290644
3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340408
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19290598
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290692
3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346457

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide (CID 19290716) is 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide is CCn1cc(CNC(=O)c2cccc(Cn3cc(Br)cn3)c2)cn1.
What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is QSIMDOILSXRBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O/c1-2-22-11-14(8-20-22)7-19-17(24)15-5-3-4-13(6-15)10-23-12-16(18)9-21-23/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,19,24).
What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide?
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 388.27 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19290716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).