3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid

C11H14BrN3O3 — CID 141420781

IUPAC3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid
SMILESCn1nc(Br)c(C(=O)O)c1N1C2CCC1COC2
InChIInChI=1S/C11H14BrN3O3/c1-14-10(8(11(16)17)9(12)13-14)15-6-2-3-7(15)5-18-4-6/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyLSOZQPIHXHNALD-UHFFFAOYSA-N
MW316.16 g/mol
LogP1.25
Rot. Bonds2

About 3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid

3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid (PubChem CID 141420781) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid
PubChem CID141420781
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid
SMILESCn1nc(Br)c(C(=O)O)c1N1C2CCC1COC2
InChIInChI=1S/C11H14BrN3O3/c1-14-10(8(11(16)17)9(12)13-14)15-6-2-3-7(15)5-18-4-6/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyLSOZQPIHXHNALD-UHFFFAOYSA-N
XLogP1.25
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid (CID 141420781) is 3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid is Cn1nc(Br)c(C(=O)O)c1N1C2CCC1COC2.
What is the InChIKey of 3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid?
The InChIKey is LSOZQPIHXHNALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-14-10(8(11(16)17)9(12)13-14)15-6-2-3-7(15)5-18-4-6/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid?
3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid has a molecular weight of 316.16 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 141420781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).