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

C18H17BrN4O3 — CID 131990274

IUPACN-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCNC(=O)c1ccc(Br)o1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H17BrN4O3/c19-16-8-7-15(26-16)18(25)21-10-4-9-20-17(24)14-11-13(22-23-14)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2,(H,20,24)(H,21,25)(H,22,23)
InChIKeyQAOPPCDIACMCLE-UHFFFAOYSA-N
MW417.26 g/mol
LogP2.98
Rot. Bonds7

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

N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 131990274) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID131990274
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC NameN-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCNC(=O)c1ccc(Br)o1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H17BrN4O3/c19-16-8-7-15(26-16)18(25)21-10-4-9-20-17(24)14-11-13(22-23-14)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2,(H,20,24)(H,21,25)(H,22,23)
InChIKeyQAOPPCDIACMCLE-UHFFFAOYSA-N
XLogP2.98
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43392945
2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 118877078
4-phenyl-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-2-carboxamide
CID 131990295
N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 131990206
N-(5-hydroxy-4-methylpentyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 103862071
5-hydroxy-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-2-carboxamide
CID 131991761
N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1,3-thiazole-2-carboxamide
CID 122190961
N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 131990257
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 103767439
5-methyl-2-oxo-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide
CID 131990271
N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 131990284
3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
CID 141406980

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 131990274) is N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide is O=C(NCCCNC(=O)c1ccc(Br)o1)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is QAOPPCDIACMCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c19-16-8-7-15(26-16)18(25)21-10-4-9-20-17(24)14-11-13(22-23-14)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 417.26 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 131990274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).