5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid

C11H11BrN2O3 — CID 736773

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1nn(Cc2ccc(C(=O)O)o2)c(C)c1Br
InChIInChI=1S/C11H11BrN2O3/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyTXZIGOBIIZTCGA-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.60
Rot. Bonds3

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 736773) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID736773
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1nn(Cc2ccc(C(=O)O)o2)c(C)c1Br
InChIInChI=1S/C11H11BrN2O3/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyTXZIGOBIIZTCGA-UHFFFAOYSA-N
XLogP2.60
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19454922
4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole
CID 62129091
[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4107349
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-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
CID 95753490
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
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-[1-(1-ethylpyrazol-3-yl)ethyl]furan-2-carboxamide
CID 19456577
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide
CID 19454971
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19454868
[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749755

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid (CID 736773) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid is Cc1nn(Cc2ccc(C(=O)O)o2)c(C)c1Br.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is TXZIGOBIIZTCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16).
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 299.12 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 736773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).