4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole

C15H19ClN2 — CID 113460170

IUPAC4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole
SMILESCCn1cc(CC(C)C(Cl)c2ccccc2)cn1
InChIInChI=1S/C15H19ClN2/c1-3-18-11-13(10-17-18)9-12(2)15(16)14-7-5-4-6-8-14/h4-8,10-12,15H,3,9H2,1-2H3
InChIKeyWHSJZFPVWGFXDE-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.06
Rot. Bonds5

About 4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole

4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole (PubChem CID 113460170) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole.

Molecular Properties

Compound Name4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole
PubChem CID113460170
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole
SMILESCCn1cc(CC(C)C(Cl)c2ccccc2)cn1
InChIInChI=1S/C15H19ClN2/c1-3-18-11-13(10-17-18)9-12(2)15(16)14-7-5-4-6-8-14/h4-8,10-12,15H,3,9H2,1-2H3
InChIKeyWHSJZFPVWGFXDE-UHFFFAOYSA-N
XLogP4.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.06
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

1-(1-ethylpyrazol-4-yl)-3-phenylpentan-2-ol
CID 115780635
1-(1-ethylpyrazol-4-yl)-3-phenylsulfanylpropan-2-ol
CID 65141783
[3-(1-ethylpyrazol-4-yl)-1-methoxy-1-phenylpropan-2-yl]hydrazine
CID 105279023
3-(1-ethylpyrazol-4-yl)-2-(3-methylphenyl)propanoic acid
CID 79436089
2-(4-chlorophenyl)-3-(1-ethylpyrazol-4-yl)propanoic acid
CID 79440235
1-(1-ethylpyrazol-4-yl)-N-methyl-3-phenoxypropan-2-amine
CID 62715334
1-(3-ethoxyphenyl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 62127843
1-(1-ethylpyrazol-4-yl)-3-methyl-3-phenylbutan-2-ol
CID 63084667
1-[3-(difluoromethoxy)phenyl]-2-(1-ethylpyrazol-4-yl)ethanol
CID 115780549
2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine
CID 115822187
N-[1-(1-ethylpyrazol-4-yl)ethyl]-1-phenylpropan-2-amine
CID 63012963
5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole
CID 113460182

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole?
The IUPAC name of 4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole (CID 113460170) is 4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole.
What is the SMILES notation for 4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole?
The canonical SMILES for 4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole is CCn1cc(CC(C)C(Cl)c2ccccc2)cn1.
What is the InChIKey of 4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole?
The InChIKey is WHSJZFPVWGFXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-3-18-11-13(10-17-18)9-12(2)15(16)14-7-5-4-6-8-14/h4-8,10-12,15H,3,9H2,1-2H3.
What are the key properties of 4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole?
4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole has a molecular weight of 262.78 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole is sourced from PubChem (CID 113460170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).