5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide

C16H22BrN3O3 — CID 19454971

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide
SMILESCCOCCCNC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1
InChIInChI=1S/C16H22BrN3O3/c1-4-22-9-5-8-18-16(21)14-7-6-13(23-14)10-20-12(3)15(17)11(2)19-20/h6-7H,4-5,8-10H2,1-3H3,(H,18,21)
InChIKeyHADFBALJUHTBOS-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.06
Rot. Bonds8

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide (PubChem CID 19454971) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide
PubChem CID19454971
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide
SMILESCCOCCCNC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1
InChIInChI=1S/C16H22BrN3O3/c1-4-22-9-5-8-18-16(21)14-7-6-13(23-14)10-20-12(3)15(17)11(2)19-20/h6-7H,4-5,8-10H2,1-3H3,(H,18,21)
InChIKeyHADFBALJUHTBOS-UHFFFAOYSA-N
XLogP3.06
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide
CID 19448582
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19454922
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414210
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416094
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
CID 95753490
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19330078
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 19454899
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 4606194
5-bromo-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]furan-2-carboxamide
CID 4772785
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)furan-2-carboxamide
CID 19454915
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19330146

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide (CID 19454971) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide is CCOCCCNC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide?
The InChIKey is HADFBALJUHTBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-4-22-9-5-8-18-16(21)14-7-6-13(23-14)10-20-12(3)15(17)11(2)19-20/h6-7H,4-5,8-10H2,1-3H3,(H,18,21).
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide has a molecular weight of 384.27 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide is sourced from PubChem (CID 19454971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).