N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C16H15BrN4O3S — CID 131990257

IUPACN-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(NCCCNC(=O)c1ccc(Br)o1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C16H15BrN4O3S/c17-14-5-4-12(24-14)16(23)19-7-2-6-18-15(22)11-9-10(20-21-11)13-3-1-8-25-13/h1,3-5,8-9H,2,6-7H2,(H,18,22)(H,19,23)(H,20,21)
InChIKeyFIEXUHZKRLJXPE-UHFFFAOYSA-N
MW423.29 g/mol
LogP3.04
Rot. Bonds7

About N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 131990257) has the molecular formula C16H15BrN4O3S and a molecular weight of 423.29 g/mol. Its IUPAC name is N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID131990257
Molecular FormulaC16H15BrN4O3S
Molecular Weight423.29 g/mol
Exact Mass422.00
IUPAC NameN-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(NCCCNC(=O)c1ccc(Br)o1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C16H15BrN4O3S/c17-14-5-4-12(24-14)16(23)19-7-2-6-18-15(22)11-9-10(20-21-11)13-3-1-8-25-13/h1,3-5,8-9H,2,6-7H2,(H,18,22)(H,19,23)(H,20,21)
InChIKeyFIEXUHZKRLJXPE-UHFFFAOYSA-N
XLogP3.04
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(5-chlorofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 131990285
N-[2-(methylamino)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 119499933
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 112828754
N-[3-(4-hydroxypiperidin-1-yl)propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 111429721
4-methyl-2-oxo-N-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide
CID 131990240
methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate
CID 131990251
N-(3-aminobutyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119494825
N-[(4-methylsulfonylphenyl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 60511742
N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 131990274
N-[(3-methylphenyl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55738810
N-[2-(3-methoxyphenoxy)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55740476
5-bromo-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]furan-2-carboxamide
CID 41246804

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 131990257) is N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is O=C(NCCCNC(=O)c1ccc(Br)o1)c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is FIEXUHZKRLJXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3S/c17-14-5-4-12(24-14)16(23)19-7-2-6-18-15(22)11-9-10(20-21-11)13-3-1-8-25-13/h1,3-5,8-9H,2,6-7H2,(H,18,22)(H,19,23)(H,20,21).
What are the key properties of N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 423.29 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 131990257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).