1-[4-(chloromethyl)phenyl]-3-methylpyrazole

C11H11ClN2 — CID 62488293

IUPAC1-[4-(chloromethyl)phenyl]-3-methylpyrazole
SMILESCc1ccn(-c2ccc(CCl)cc2)n1
InChIInChI=1S/C11H11ClN2/c1-9-6-7-14(13-9)11-4-2-10(8-12)3-5-11/h2-7H,8H2,1H3
InChIKeyLOPFWVAUDUDBII-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.92
Rot. Bonds2

About 1-[4-(chloromethyl)phenyl]-3-methylpyrazole

1-[4-(chloromethyl)phenyl]-3-methylpyrazole (PubChem CID 62488293) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]-3-methylpyrazole.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]-3-methylpyrazole
PubChem CID62488293
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name1-[4-(chloromethyl)phenyl]-3-methylpyrazole
SMILESCc1ccn(-c2ccc(CCl)cc2)n1
InChIInChI=1S/C11H11ClN2/c1-9-6-7-14(13-9)11-4-2-10(8-12)3-5-11/h2-7H,8H2,1H3
InChIKeyLOPFWVAUDUDBII-UHFFFAOYSA-N
XLogP2.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.92
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-methylpyrazole?
The IUPAC name of 1-[4-(chloromethyl)phenyl]-3-methylpyrazole (CID 62488293) is 1-[4-(chloromethyl)phenyl]-3-methylpyrazole.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]-3-methylpyrazole?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]-3-methylpyrazole is Cc1ccn(-c2ccc(CCl)cc2)n1.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]-3-methylpyrazole?
The InChIKey is LOPFWVAUDUDBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c1-9-6-7-14(13-9)11-4-2-10(8-12)3-5-11/h2-7H,8H2,1H3.
What are the key properties of 1-[4-(chloromethyl)phenyl]-3-methylpyrazole?
1-[4-(chloromethyl)phenyl]-3-methylpyrazole has a molecular weight of 206.68 g/mol, XLogP of 2.92, 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-methylpyrazole is sourced from PubChem (CID 62488293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).