4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid

C11H16BrN3O3 — CID 166022494

IUPAC4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(CCN2CCOCC2)c(Br)c1C(=O)O
InChIInChI=1S/C11H16BrN3O3/c1-14-10(11(16)17)9(12)8(13-14)2-3-15-4-6-18-7-5-15/h2-7H2,1H3,(H,16,17)
InChIKeyXXZUMYPNHLGIEW-UHFFFAOYSA-N
MW318.17 g/mol
LogP0.76
Rot. Bonds4

About 4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid

4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid (PubChem CID 166022494) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid
PubChem CID166022494
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(CCN2CCOCC2)c(Br)c1C(=O)O
InChIInChI=1S/C11H16BrN3O3/c1-14-10(11(16)17)9(12)8(13-14)2-3-15-4-6-18-7-5-15/h2-7H2,1H3,(H,16,17)
InChIKeyXXZUMYPNHLGIEW-UHFFFAOYSA-N
XLogP0.76
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-(morpholin-4-ylmethyl)pyrazole-5-carboxylic acid
CID 117216599
1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-4-carbaldehyde
CID 96605707
3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid
CID 70093082
4-methoxy-1-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid
CID 117233224
4-bromo-1,3-dimethyl-N-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide
CID 998824
1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-4-morpholin-4-ylbutan-1-ol
CID 142591856
N-hydroxy-3-morpholin-4-ylpropanamide
CID 131174118
1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid
CID 83823040
N,N-diethyl-3-morpholin-4-ylpropanamide
CID 102409015
1,3-dimethyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19480855
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 19525666
3-morpholin-4-ylpropanoyl chloride
CID 18967893

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid (CID 166022494) is 4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid is Cn1nc(CCN2CCOCC2)c(Br)c1C(=O)O.
What is the InChIKey of 4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid?
The InChIKey is XXZUMYPNHLGIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-14-10(11(16)17)9(12)8(13-14)2-3-15-4-6-18-7-5-15/h2-7H2,1H3,(H,16,17).
What are the key properties of 4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid?
4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid has a molecular weight of 318.17 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-(2-morpholin-4-ylethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 166022494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).