N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide

C24H22BrN3O3 — CID 19403922

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
SMILESCCc1ccc(OCc2ccc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)o2)cc1
InChIInChI=1S/C24H22BrN3O3/c1-2-17-5-9-21(10-6-17)30-16-22-11-12-23(31-22)24(29)27-20-13-26-28(15-20)14-18-3-7-19(25)8-4-18/h3-13,15H,2,14,16H2,1H3,(H,27,29)
InChIKeyROUSAGQFANCNLG-UHFFFAOYSA-N
MW480.36 g/mol
LogP5.68
Rot. Bonds8

About N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19403922) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
PubChem CID19403922
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
SMILESCCc1ccc(OCc2ccc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)o2)cc1
InChIInChI=1S/C24H22BrN3O3/c1-2-17-5-9-21(10-6-17)30-16-22-11-12-23(31-22)24(29)27-20-13-26-28(15-20)14-18-3-7-19(25)8-4-18/h3-13,15H,2,14,16H2,1H3,(H,27,29)
InChIKeyROUSAGQFANCNLG-UHFFFAOYSA-N
XLogP5.68
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
CID 55848411
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19410019
5-[(4-ethylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19397913
5-[(4-bromophenoxy)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19410398
5-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19450736
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19406511
methyl 4-[[5-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449147
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19395530
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19408811
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19413216
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19340087
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19408792

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide (CID 19403922) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide is CCc1ccc(OCc2ccc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)o2)cc1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide?
The InChIKey is ROUSAGQFANCNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3/c1-2-17-5-9-21(10-6-17)30-16-22-11-12-23(31-22)24(29)27-20-13-26-28(15-20)14-18-3-7-19(25)8-4-18/h3-13,15H,2,14,16H2,1H3,(H,27,29).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 480.36 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19403922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).