4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole

C13H14BrClN2 — CID 66438579

IUPAC4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole
SMILESCCc1c(CBr)cnn1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H14BrClN2/c1-3-13-10(7-14)8-16-17(13)11-5-4-9(2)12(15)6-11/h4-6,8H,3,7H2,1-2H3
InChIKeyATIIHWHQEHSDCL-UHFFFAOYSA-N
MW313.63 g/mol
LogP4.29
Rot. Bonds3

About 4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole

4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole (PubChem CID 66438579) has the molecular formula C13H14BrClN2 and a molecular weight of 313.63 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole
PubChem CID66438579
Molecular FormulaC13H14BrClN2
Molecular Weight313.63 g/mol
Exact Mass312.00
IUPAC Name4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole
SMILESCCc1c(CBr)cnn1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H14BrClN2/c1-3-13-10(7-14)8-16-17(13)11-5-4-9(2)12(15)6-11/h4-6,8H,3,7H2,1-2H3
InChIKeyATIIHWHQEHSDCL-UHFFFAOYSA-N
XLogP4.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.63
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole?
The IUPAC name of 4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole (CID 66438579) is 4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole?
The canonical SMILES for 4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole is CCc1c(CBr)cnn1-c1ccc(C)c(Cl)c1.
What is the InChIKey of 4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole?
The InChIKey is ATIIHWHQEHSDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2/c1-3-13-10(7-14)8-16-17(13)11-5-4-9(2)12(15)6-11/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole?
4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole has a molecular weight of 313.63 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole is sourced from PubChem (CID 66438579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).