4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid

C8H9BrN2O2 — CID 58542573

IUPAC4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C2CC2)c(Br)c1C(=O)O
InChIInChI=1S/C8H9BrN2O2/c1-11-7(8(12)13)5(9)6(10-11)4-2-3-4/h4H,2-3H2,1H3,(H,12,13)
InChIKeyORZFGJPKBSGNMV-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.76
Rot. Bonds2

About 4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid

4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid (PubChem CID 58542573) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid
PubChem CID58542573
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C2CC2)c(Br)c1C(=O)O
InChIInChI=1S/C8H9BrN2O2/c1-11-7(8(12)13)5(9)6(10-11)4-2-3-4/h4H,2-3H2,1H3,(H,12,13)
InChIKeyORZFGJPKBSGNMV-UHFFFAOYSA-N
XLogP1.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid (CID 58542573) is 4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid is Cn1nc(C2CC2)c(Br)c1C(=O)O.
What is the InChIKey of 4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid?
The InChIKey is ORZFGJPKBSGNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-11-7(8(12)13)5(9)6(10-11)4-2-3-4/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of 4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid?
4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid has a molecular weight of 245.08 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 58542573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).