3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide

C18H18BrN3OS — CID 55969519

IUPAC3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
SMILESCN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)c1sccc1Br
InChIInChI=1S/C18H18BrN3OS/c1-22(18(23)17-15(19)9-11-24-17)10-5-8-14-12-16(21-20-14)13-6-3-2-4-7-13/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,20,21)
InChIKeyYBRHQYXRLOKAJP-UHFFFAOYSA-N
MW404.33 g/mol
LogP4.61
Rot. Bonds6

About 3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide

3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide (PubChem CID 55969519) has the molecular formula C18H18BrN3OS and a molecular weight of 404.33 g/mol. Its IUPAC name is 3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
PubChem CID55969519
Molecular FormulaC18H18BrN3OS
Molecular Weight404.33 g/mol
Exact Mass403.04
IUPAC Name3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
SMILESCN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)c1sccc1Br
InChIInChI=1S/C18H18BrN3OS/c1-22(18(23)17-15(19)9-11-24-17)10-5-8-14-12-16(21-20-14)13-6-3-2-4-7-13/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,20,21)
InChIKeyYBRHQYXRLOKAJP-UHFFFAOYSA-N
XLogP4.61
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide;hydrochloride
CID 119296616
2-bromo-4-fluoro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylbenzamide
CID 55866365
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylthiophene-2-carboxamide
CID 87042708
2-amino-N-methyl-2-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]propanamide;hydrochloride
CID 120589459
(2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride
CID 119736665
2,2-dimethyl-N-[3-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-3-oxopropyl]propanamide
CID 55970028
N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
CID 55970280
4-amino-N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide;hydrochloride
CID 119737086
N,3-dimethyl-4-oxo-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]phthalazine-1-carboxamide
CID 55813894
2-(4-bromophenoxy)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]pyridine-3-carboxamide
CID 55970285
2-(2-ethoxyphenoxy)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
CID 55970403
5-(cyclopropanecarbonylamino)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
CID 87046423

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide (CID 55969519) is 3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide is CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide?
The InChIKey is YBRHQYXRLOKAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3OS/c1-22(18(23)17-15(19)9-11-24-17)10-5-8-14-12-16(21-20-14)13-6-3-2-4-7-13/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,20,21).
What are the key properties of 3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide?
3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide has a molecular weight of 404.33 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 55969519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).