3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide

C15H18BrN3O — CID 104852148

IUPAC3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC(C)c2cnn(C)c2C)c1
InChIInChI=1S/C15H18BrN3O/c1-9-5-12(7-13(16)6-9)15(20)18-10(2)14-8-17-19(4)11(14)3/h5-8,10H,1-4H3,(H,18,20)
InChIKeyCTLIFJHRICXODJ-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.29
Rot. Bonds3

About 3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide

3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide (PubChem CID 104852148) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide
PubChem CID104852148
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC(C)c2cnn(C)c2C)c1
InChIInChI=1S/C15H18BrN3O/c1-9-5-12(7-13(16)6-9)15(20)18-10(2)14-8-17-19(4)11(14)3/h5-8,10H,1-4H3,(H,18,20)
InChIKeyCTLIFJHRICXODJ-UHFFFAOYSA-N
XLogP3.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiophene-3-carboxamide
CID 47027992
6-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 66462120
4-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 119730438
2-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide
CID 61214245
2-(aminomethyl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]pyridine-4-carboxamide
CID 114325728
2-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]butanamide
CID 62855381
3-bromo-N-[1-(2,5-difluorophenyl)ethyl]-5-methylbenzamide
CID 104852163
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 47027951
3-bromo-N-[1-(2,4-difluorophenyl)ethyl]-5-methylbenzamide
CID 104852174
3-bromo-N-[1-(2-methoxyphenyl)ethyl]-5-methylbenzamide
CID 104852020
N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]butanamide
CID 1247509
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2H-triazole-4-carboxamide
CID 112733384

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide (CID 104852148) is 3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NC(C)c2cnn(C)c2C)c1.
What is the InChIKey of 3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide?
The InChIKey is CTLIFJHRICXODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-9-5-12(7-13(16)6-9)15(20)18-10(2)14-8-17-19(4)11(14)3/h5-8,10H,1-4H3,(H,18,20).
What are the key properties of 3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide?
3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide has a molecular weight of 336.23 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide is sourced from PubChem (CID 104852148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).