4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide

C17H15BrN4O2S — CID 52719427

IUPAC4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C17H15BrN4O2S/c18-12-5-3-11(4-6-12)17(24)19-8-7-16(23)20-15-10-13(21-22-15)14-2-1-9-25-14/h1-6,9-10H,7-8H2,(H,19,24)(H2,20,21,22,23)
InChIKeyHVFKHNKLPMBCJG-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.66
Rot. Bonds6

About 4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide

4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide (PubChem CID 52719427) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide
PubChem CID52719427
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.30 g/mol
Exact Mass418.01
IUPAC Name4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C17H15BrN4O2S/c18-12-5-3-11(4-6-12)17(24)19-8-7-16(23)20-15-10-13(21-22-15)14-2-1-9-25-14/h1-6,9-10H,7-8H2,(H,19,24)(H2,20,21,22,23)
InChIKeyHVFKHNKLPMBCJG-UHFFFAOYSA-N
XLogP3.66
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-thiophen-2-yl-1H-pyrazol-3-yl)pentanamide
CID 47343840
4-(dimethylamino)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
CID 52719488
3,5-diacetamido-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
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N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,5-thiadiazole-3-carboxamide
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3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
CID 55976071
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5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)furan-2-carboxamide
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2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide
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4-bromo-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
CID 5330996
N-(5-bromo-2-methylphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55858520
2-ethyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,3-thiazole-5-carboxamide
CID 47429703
4-(2-oxopyrrolidin-1-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
CID 60551651

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide (CID 52719427) is 4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide is O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cc(-c2cccs2)[nH]n1.
What is the InChIKey of 4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide?
The InChIKey is HVFKHNKLPMBCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c18-12-5-3-11(4-6-12)17(24)19-8-7-16(23)20-15-10-13(21-22-15)14-2-1-9-25-14/h1-6,9-10H,7-8H2,(H,19,24)(H2,20,21,22,23).
What are the key properties of 4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide?
4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide has a molecular weight of 419.30 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-oxo-3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]propyl]benzamide is sourced from PubChem (CID 52719427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).