5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole

C16H21ClN2 — CID 113460182

IUPAC5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC(C)C(Cl)c1ccccc1
InChIInChI=1S/C16H21ClN2/c1-4-19-15(11-13(3)18-19)10-12(2)16(17)14-8-6-5-7-9-14/h5-9,11-12,16H,4,10H2,1-3H3
InChIKeyJBDHFPNCVKPHCZ-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.37
Rot. Bonds5

About 5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole

5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole (PubChem CID 113460182) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole
PubChem CID113460182
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC(C)C(Cl)c1ccccc1
InChIInChI=1S/C16H21ClN2/c1-4-19-15(11-13(3)18-19)10-12(2)16(17)14-8-6-5-7-9-14/h5-9,11-12,16H,4,10H2,1-3H3
InChIKeyJBDHFPNCVKPHCZ-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
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

5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66036324
5-(chloromethyl)-1-ethyl-3-methylpyrazole
CID 50896690
5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole
CID 79435964
4-amino-1-(2-ethyl-5-methylpyrazol-3-yl)-3-methyl-4-phenylbutan-2-one
CID 116599023
1-(2-ethyl-5-methylpyrazol-3-yl)propan-2-ylhydrazine
CID 105201198
3-(2-ethyl-5-methylpyrazol-3-yl)-2-(3-fluorophenyl)propanoic acid
CID 79441236
[1-(2-ethyl-5-methylpyrazol-3-yl)-4-phenylbutan-2-yl]hydrazine
CID 105205592
3-(2-ethyl-5-methylpyrazol-3-yl)-2-(2-methylphenyl)propan-1-amine
CID 79420760
5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66047676
[1-(2-chlorophenyl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-yl]hydrazine
CID 105209436
[1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylpentan-2-yl]hydrazine
CID 105219543
2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-(2-methylphenyl)propan-1-ol
CID 66059722

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole (CID 113460182) is 5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole is CCn1nc(C)cc1CC(C)C(Cl)c1ccccc1.
What is the InChIKey of 5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole?
The InChIKey is JBDHFPNCVKPHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-4-19-15(11-13(3)18-19)10-12(2)16(17)14-8-6-5-7-9-14/h5-9,11-12,16H,4,10H2,1-3H3.
What are the key properties of 5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole?
5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole has a molecular weight of 276.81 g/mol, XLogP of 4.37, 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-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 113460182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).