N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide

C22H17BrClN3O3 — CID 996913

IUPACN-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(Cn2cc(Br)cn2)cc1)c1ccc(COc2cccc(Cl)c2)o1
InChIInChI=1S/C22H17BrClN3O3/c23-16-11-25-27(13-16)12-15-4-6-18(7-5-15)26-22(28)21-9-8-20(30-21)14-29-19-3-1-2-17(24)10-19/h1-11,13H,12,14H2,(H,26,28)
InChIKeyNXYJBHFPOUAAPE-UHFFFAOYSA-N
MW486.75 g/mol
LogP5.77
Rot. Bonds7

About N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide

N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 996913) has the molecular formula C22H17BrClN3O3 and a molecular weight of 486.75 g/mol. Its IUPAC name is N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
PubChem CID996913
Molecular FormulaC22H17BrClN3O3
Molecular Weight486.75 g/mol
Exact Mass485.01
IUPAC NameN-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(Cn2cc(Br)cn2)cc1)c1ccc(COc2cccc(Cl)c2)o1
InChIInChI=1S/C22H17BrClN3O3/c23-16-11-25-27(13-16)12-15-4-6-18(7-5-15)26-22(28)21-9-8-20(30-21)14-29-19-3-1-2-17(24)10-19/h1-11,13H,12,14H2,(H,26,28)
InChIKeyNXYJBHFPOUAAPE-UHFFFAOYSA-N
XLogP5.77
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]furan-2-carboxamide
CID 19446183
5-[(3-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19336414
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505217
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
CID 19454562
methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449071
5-[(3-chlorophenoxy)methyl]-N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 19446098
5-[(2-bromophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19338208
5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19452565
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448267
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19403922
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19408530
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19338279

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide (CID 996913) is N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1ccc(Cn2cc(Br)cn2)cc1)c1ccc(COc2cccc(Cl)c2)o1.
What is the InChIKey of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is NXYJBHFPOUAAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O3/c23-16-11-25-27(13-16)12-15-4-6-18(7-5-15)26-22(28)21-9-8-20(30-21)14-29-19-3-1-2-17(24)10-19/h1-11,13H,12,14H2,(H,26,28).
What are the key properties of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide?
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 486.75 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 996913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).