5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole

C14H17ClN2 — CID 114992463

IUPAC5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole
SMILESCC(C)(C)c1ccc(C(Cl)c2ccn[nH]2)cc1
InChIInChI=1S/C14H17ClN2/c1-14(2,3)11-6-4-10(5-7-11)13(15)12-8-9-16-17-12/h4-9,13H,1-3H3,(H,16,17)
InChIKeyPZOPXPOMUVGDLB-UHFFFAOYSA-N
MW248.76 g/mol
LogP4.04
Rot. Bonds2

About 5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole

5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole (PubChem CID 114992463) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole
PubChem CID114992463
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole
SMILESCC(C)(C)c1ccc(C(Cl)c2ccn[nH]2)cc1
InChIInChI=1S/C14H17ClN2/c1-14(2,3)11-6-4-10(5-7-11)13(15)12-8-9-16-17-12/h4-9,13H,1-3H3,(H,16,17)
InChIKeyPZOPXPOMUVGDLB-UHFFFAOYSA-N
XLogP4.04
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole?
The IUPAC name of 5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole (CID 114992463) is 5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole.
What is the SMILES notation for 5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole?
The canonical SMILES for 5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole is CC(C)(C)c1ccc(C(Cl)c2ccn[nH]2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole?
The InChIKey is PZOPXPOMUVGDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-14(2,3)11-6-4-10(5-7-11)13(15)12-8-9-16-17-12/h4-9,13H,1-3H3,(H,16,17).
What are the key properties of 5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole?
5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole has a molecular weight of 248.76 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole is sourced from PubChem (CID 114992463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).