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

C17H22BrN3O3 — CID 95753490

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NCC(=O)C(C)(C)C)o2)c(C)c1Br
InChIInChI=1S/C17H22BrN3O3/c1-10-15(18)11(2)21(20-10)9-12-6-7-13(24-12)16(23)19-8-14(22)17(3,4)5/h6-7H,8-9H2,1-5H3,(H,19,23)
InChIKeyUNMICQZEVSGHKX-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.25
Rot. Bonds5

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide (PubChem CID 95753490) has the molecular formula C17H22BrN3O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
PubChem CID95753490
Molecular FormulaC17H22BrN3O3
Molecular Weight396.29 g/mol
Exact Mass395.08
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NCC(=O)C(C)(C)C)o2)c(C)c1Br
InChIInChI=1S/C17H22BrN3O3/c1-10-15(18)11(2)21(20-10)9-12-6-7-13(24-12)16(23)19-8-14(22)17(3,4)5/h6-7H,8-9H2,1-5H3,(H,19,23)
InChIKeyUNMICQZEVSGHKX-UHFFFAOYSA-N
XLogP3.25
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide
CID 95753534
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19454922
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-(3-ethoxypropyl)furan-2-carboxamide
CID 19454971
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-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-carboxamide
CID 19456583
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 1224509
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 4606194
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)furan-2-carboxamide
CID 19454915
N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19454721
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414210
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide
CID 95749537

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide (CID 95753490) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)NCC(=O)C(C)(C)C)o2)c(C)c1Br.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide?
The InChIKey is UNMICQZEVSGHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3/c1-10-15(18)11(2)21(20-10)9-12-6-7-13(24-12)16(23)19-8-14(22)17(3,4)5/h6-7H,8-9H2,1-5H3,(H,19,23).
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide has a molecular weight of 396.29 g/mol, XLogP of 3.25, 5 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-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide is sourced from PubChem (CID 95753490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).