5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide

C22H16BrCl2N3O3 — CID 19398938

IUPAC5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1)c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C22H16BrCl2N3O3/c23-15-2-4-16(5-3-15)30-13-17-6-8-20(31-17)22(29)26-21-9-10-28(27-21)12-14-1-7-18(24)19(25)11-14/h1-11H,12-13H2,(H,26,27,29)
InChIKeyVEMSUOCAQGORJJ-UHFFFAOYSA-N
MW521.20 g/mol
LogP6.43
Rot. Bonds7

About 5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide

5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 19398938) has the molecular formula C22H16BrCl2N3O3 and a molecular weight of 521.20 g/mol. Its IUPAC name is 5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
PubChem CID19398938
Molecular FormulaC22H16BrCl2N3O3
Molecular Weight521.20 g/mol
Exact Mass518.98
IUPAC Name5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1)c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C22H16BrCl2N3O3/c23-15-2-4-16(5-3-15)30-13-17-6-8-20(31-17)22(29)26-21-9-10-28(27-21)12-14-1-7-18(24)19(25)11-14/h1-11H,12-13H2,(H,26,27,29)
InChIKeyVEMSUOCAQGORJJ-UHFFFAOYSA-N
XLogP6.43
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.20
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19399026
5-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19403152
5-[(4-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19284570
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
CID 19345093
5-[(4-acetylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19283760
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
CID 19454586
5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19450427
N-(1-benzylpyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19286166
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19402963
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19403187
5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19452491
methyl 4-[[5-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19285444

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide (CID 19398938) is 5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide is O=C(Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1)c1ccc(COc2ccc(Br)cc2)o1.
What is the InChIKey of 5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?
The InChIKey is VEMSUOCAQGORJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2N3O3/c23-15-2-4-16(5-3-15)30-13-17-6-8-20(31-17)22(29)26-21-9-10-28(27-21)12-14-1-7-18(24)19(25)11-14/h1-11H,12-13H2,(H,26,27,29).
What are the key properties of 5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?
5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide has a molecular weight of 521.20 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19398938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).