4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole

C14H17BrN2 — CID 66437059

IUPAC4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole
SMILESCCc1c(CBr)cnn1-c1ccc(C)cc1C
InChIInChI=1S/C14H17BrN2/c1-4-13-12(8-15)9-16-17(13)14-6-5-10(2)7-11(14)3/h5-7,9H,4,8H2,1-3H3
InChIKeyKOHRAWNBSMTASN-UHFFFAOYSA-N
MW293.21 g/mol
LogP3.95
Rot. Bonds3

About 4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole

4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole (PubChem CID 66437059) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole
PubChem CID66437059
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole
SMILESCCc1c(CBr)cnn1-c1ccc(C)cc1C
InChIInChI=1S/C14H17BrN2/c1-4-13-12(8-15)9-16-17(13)14-6-5-10(2)7-11(14)3/h5-7,9H,4,8H2,1-3H3
InChIKeyKOHRAWNBSMTASN-UHFFFAOYSA-N
XLogP3.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 53.95
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-(2,4-dimethylphenyl)-5-ethylpyrazole?
The IUPAC name of 4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole (CID 66437059) is 4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole?
The canonical SMILES for 4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole is CCc1c(CBr)cnn1-c1ccc(C)cc1C.
What is the InChIKey of 4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole?
The InChIKey is KOHRAWNBSMTASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-4-13-12(8-15)9-16-17(13)14-6-5-10(2)7-11(14)3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole?
4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole has a molecular weight of 293.21 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole is sourced from PubChem (CID 66437059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).