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

C14H21BrN2O2 — CID 81007884

IUPAC2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCc1nn(C)c(CC2CCCCCC2C(=O)O)c1Br
InChIInChI=1S/C14H21BrN2O2/c1-9-13(15)12(17(2)16-9)8-10-6-4-3-5-7-11(10)14(18)19/h10-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyYJVJZUQLARUWIF-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.31
Rot. Bonds3

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

2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 81007884) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID81007884
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCc1nn(C)c(CC2CCCCCC2C(=O)O)c1Br
InChIInChI=1S/C14H21BrN2O2/c1-9-13(15)12(17(2)16-9)8-10-6-4-3-5-7-11(10)14(18)19/h10-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyYJVJZUQLARUWIF-UHFFFAOYSA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid (CID 81007884) is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid is Cc1nn(C)c(CC2CCCCCC2C(=O)O)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is YJVJZUQLARUWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-9-13(15)12(17(2)16-9)8-10-6-4-3-5-7-11(10)14(18)19/h10-11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 329.24 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 81007884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).