1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol

C21H23FN2O2 — CID 59281457

IUPAC1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol
SMILESCc1cc(-c2ccc(F)cc2)n(CC(O)CCOCc2ccccc2)n1
InChIInChI=1S/C21H23FN2O2/c1-16-13-21(18-7-9-19(22)10-8-18)24(23-16)14-20(25)11-12-26-15-17-5-3-2-4-6-17/h2-10,13,20,25H,11-12,14-15H2,1H3
InChIKeyQAMDMIQNSGSIHY-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.97
Rot. Bonds8

About 1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol

1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol (PubChem CID 59281457) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol
PubChem CID59281457
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol
SMILESCc1cc(-c2ccc(F)cc2)n(CC(O)CCOCc2ccccc2)n1
InChIInChI=1S/C21H23FN2O2/c1-16-13-21(18-7-9-19(22)10-8-18)24(23-16)14-20(25)11-12-26-15-17-5-3-2-4-6-17/h2-10,13,20,25H,11-12,14-15H2,1H3
InChIKeyQAMDMIQNSGSIHY-UHFFFAOYSA-N
XLogP3.97
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol?
The IUPAC name of 1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol (CID 59281457) is 1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol?
The canonical SMILES for 1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol is Cc1cc(-c2ccc(F)cc2)n(CC(O)CCOCc2ccccc2)n1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol?
The InChIKey is QAMDMIQNSGSIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-16-13-21(18-7-9-19(22)10-8-18)24(23-16)14-20(25)11-12-26-15-17-5-3-2-4-6-17/h2-10,13,20,25H,11-12,14-15H2,1H3.
What are the key properties of 1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol?
1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol has a molecular weight of 354.43 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol is sourced from PubChem (CID 59281457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).