1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole

C17H15ClN2 — CID 105405941

IUPAC1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole
SMILESCc1ccc(CCl)cc1-n1cc(-c2ccccc2)cn1
InChIInChI=1S/C17H15ClN2/c1-13-7-8-14(10-18)9-17(13)20-12-16(11-19-20)15-5-3-2-4-6-15/h2-9,11-12H,10H2,1H3
InChIKeyNWEVTBQRVYJPGN-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.59
Rot. Bonds3

About 1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole

1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole (PubChem CID 105405941) has the molecular formula C17H15ClN2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole
PubChem CID105405941
Molecular FormulaC17H15ClN2
Molecular Weight282.77 g/mol
Exact Mass282.09
IUPAC Name1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole
SMILESCc1ccc(CCl)cc1-n1cc(-c2ccccc2)cn1
InChIInChI=1S/C17H15ClN2/c1-13-7-8-14(10-18)9-17(13)20-12-16(11-19-20)15-5-3-2-4-6-15/h2-9,11-12H,10H2,1H3
InChIKeyNWEVTBQRVYJPGN-UHFFFAOYSA-N
XLogP4.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.59
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-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole?
The IUPAC name of 1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole (CID 105405941) is 1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole.
What is the SMILES notation for 1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole?
The canonical SMILES for 1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole is Cc1ccc(CCl)cc1-n1cc(-c2ccccc2)cn1.
What is the InChIKey of 1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole?
The InChIKey is NWEVTBQRVYJPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2/c1-13-7-8-14(10-18)9-17(13)20-12-16(11-19-20)15-5-3-2-4-6-15/h2-9,11-12H,10H2,1H3.
What are the key properties of 1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole?
1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole has a molecular weight of 282.77 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole is sourced from PubChem (CID 105405941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).