1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride

C12H14Cl2N2 — CID 43810592

IUPAC1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride
SMILESCc1cc(C)n(-c2ccc(CCl)cc2)n1.Cl
InChIInChI=1S/C12H13ClN2.ClH/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12;/h3-7H,8H2,1-2H3;1H
InChIKeyUTBGFVQFQXGVNO-UHFFFAOYSA-N
MW257.16 g/mol
LogP3.65
Rot. Bonds2

About 1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride

1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride (PubChem CID 43810592) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride
PubChem CID43810592
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride
SMILESCc1cc(C)n(-c2ccc(CCl)cc2)n1.Cl
InChIInChI=1S/C12H13ClN2.ClH/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12;/h3-7H,8H2,1-2H3;1H
InChIKeyUTBGFVQFQXGVNO-UHFFFAOYSA-N
XLogP3.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 53.65
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 1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride?
The IUPAC name of 1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride (CID 43810592) is 1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride is Cc1cc(C)n(-c2ccc(CCl)cc2)n1.Cl.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride?
The InChIKey is UTBGFVQFQXGVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2.ClH/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12;/h3-7H,8H2,1-2H3;1H.
What are the key properties of 1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride?
1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride has a molecular weight of 257.16 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole;hydrochloride is sourced from PubChem (CID 43810592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).