N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide

C19H15BrCl5N3O3 — CID 19451972

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)n1
InChIInChI=1S/C19H15BrCl5N3O3/c1-3-28-6-10(20)11(26-28)7-27(2)19(29)12-5-4-9(31-12)8-30-18-16(24)14(22)13(21)15(23)17(18)25/h4-6H,3,7-8H2,1-2H3
InChIKeyKVYXRUKLOHSUAM-UHFFFAOYSA-N
MW590.52 g/mol
LogP7.38
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19451972) has the molecular formula C19H15BrCl5N3O3 and a molecular weight of 590.52 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
PubChem CID19451972
Molecular FormulaC19H15BrCl5N3O3
Molecular Weight590.52 g/mol
Exact Mass586.87
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)n1
InChIInChI=1S/C19H15BrCl5N3O3/c1-3-28-6-10(20)11(26-28)7-27(2)19(29)12-5-4-9(31-12)8-30-18-16(24)14(22)13(21)15(23)17(18)25/h4-6H,3,7-8H2,1-2H3
InChIKeyKVYXRUKLOHSUAM-UHFFFAOYSA-N
XLogP7.38
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19451904
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-bromophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19451903
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-fluorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19451842
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(4-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19450097
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19458540
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19450062
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19450147
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19333135
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19460306
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19333176
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19284366

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (CID 19451972) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is CCn1cc(Br)c(CN(C)C(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is KVYXRUKLOHSUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrCl5N3O3/c1-3-28-6-10(20)11(26-28)7-27(2)19(29)12-5-4-9(31-12)8-30-18-16(24)14(22)13(21)15(23)17(18)25/h4-6H,3,7-8H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 590.52 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19451972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).