4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid

C12H12BrN3O3 — CID 171529560

IUPAC4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1cc(C(O)c2cccnc2Br)c(C(=O)O)n1
InChIInChI=1S/C12H12BrN3O3/c1-2-16-6-8(9(15-16)12(18)19)10(17)7-4-3-5-14-11(7)13/h3-6,10,17H,2H2,1H3,(H,18,19)
InChIKeyHHRZPCJRKZKMKL-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.84
Rot. Bonds4

About 4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid

4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid (PubChem CID 171529560) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid
PubChem CID171529560
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1cc(C(O)c2cccnc2Br)c(C(=O)O)n1
InChIInChI=1S/C12H12BrN3O3/c1-2-16-6-8(9(15-16)12(18)19)10(17)7-4-3-5-14-11(7)13/h3-6,10,17H,2H2,1H3,(H,18,19)
InChIKeyHHRZPCJRKZKMKL-UHFFFAOYSA-N
XLogP1.84
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid (CID 171529560) is 4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid is CCn1cc(C(O)c2cccnc2Br)c(C(=O)O)n1.
What is the InChIKey of 4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid?
The InChIKey is HHRZPCJRKZKMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-2-16-6-8(9(15-16)12(18)19)10(17)7-4-3-5-14-11(7)13/h3-6,10,17H,2H2,1H3,(H,18,19).
What are the key properties of 4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid?
4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 171529560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).