4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole

C13H15BrN2O — CID 66439466

IUPAC4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole
SMILESCCc1c(CBr)cnn1-c1ccc(OC)cc1
InChIInChI=1S/C13H15BrN2O/c1-3-13-10(8-14)9-15-16(13)11-4-6-12(17-2)7-5-11/h4-7,9H,3,8H2,1-2H3
InChIKeyJFVXQKDEWCREKU-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.34
Rot. Bonds4

About 4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole

4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole (PubChem CID 66439466) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole
PubChem CID66439466
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole
SMILESCCc1c(CBr)cnn1-c1ccc(OC)cc1
InChIInChI=1S/C13H15BrN2O/c1-3-13-10(8-14)9-15-16(13)11-4-6-12(17-2)7-5-11/h4-7,9H,3,8H2,1-2H3
InChIKeyJFVXQKDEWCREKU-UHFFFAOYSA-N
XLogP3.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole (CID 66439466) is 4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole is CCc1c(CBr)cnn1-c1ccc(OC)cc1.
What is the InChIKey of 4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole?
The InChIKey is JFVXQKDEWCREKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-3-13-10(8-14)9-15-16(13)11-4-6-12(17-2)7-5-11/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole?
4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole has a molecular weight of 295.18 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole is sourced from PubChem (CID 66439466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).