5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole

C16H21ClN2 — CID 79435964

IUPAC5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC(CCl)c1ccc(C)cc1
InChIInChI=1S/C16H21ClN2/c1-4-19-16(9-13(3)18-19)10-15(11-17)14-7-5-12(2)6-8-14/h5-9,15H,4,10-11H2,1-3H3
InChIKeyAHJNGJDACGPYMK-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.08
Rot. Bonds5

About 5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole

5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole (PubChem CID 79435964) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole
PubChem CID79435964
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC(CCl)c1ccc(C)cc1
InChIInChI=1S/C16H21ClN2/c1-4-19-16(9-13(3)18-19)10-15(11-17)14-7-5-12(2)6-8-14/h5-9,15H,4,10-11H2,1-3H3
InChIKeyAHJNGJDACGPYMK-UHFFFAOYSA-N
XLogP4.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-methylphenyl)propan-1-ol
CID 79436904
5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66036324
5-(chloromethyl)-1-ethyl-3-methylpyrazole
CID 50896690
1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-amine
CID 105162471
5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole
CID 79446601
5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole
CID 113460182
1-(3-chloro-4-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002629
4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole
CID 79435088
3-(2-ethyl-5-methylpyrazol-3-yl)-2-(2-methylphenyl)propan-1-amine
CID 79420760
1-(4-bromo-3-chlorophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002755
1-(2,4-dimethylphenyl)-N-ethyl-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002816
1-(2-ethyl-5-methylpyrazol-3-yl)propan-2-ylhydrazine
CID 105201198

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole (CID 79435964) is 5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)cc1CC(CCl)c1ccc(C)cc1.
What is the InChIKey of 5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole?
The InChIKey is AHJNGJDACGPYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-4-19-16(9-13(3)18-19)10-15(11-17)14-7-5-12(2)6-8-14/h5-9,15H,4,10-11H2,1-3H3.
What are the key properties of 5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole?
5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole has a molecular weight of 276.81 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 79435964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).