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

C21H22BrFN2O2 — CID 59281406

IUPAC1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol
SMILESCc1nn(CC(O)CCOCc2ccccc2)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C21H22BrFN2O2/c1-15-20(22)21(17-7-9-18(23)10-8-17)25(24-15)13-19(26)11-12-27-14-16-5-3-2-4-6-16/h2-10,19,26H,11-14H2,1H3
InChIKeyNZUCKSBXACUKPK-UHFFFAOYSA-N
MW433.32 g/mol
LogP4.73
Rot. Bonds8

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

1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol (PubChem CID 59281406) has the molecular formula C21H22BrFN2O2 and a molecular weight of 433.32 g/mol. Its IUPAC name is 1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol
PubChem CID59281406
Molecular FormulaC21H22BrFN2O2
Molecular Weight433.32 g/mol
Exact Mass432.08
IUPAC Name1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol
SMILESCc1nn(CC(O)CCOCc2ccccc2)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C21H22BrFN2O2/c1-15-20(22)21(17-7-9-18(23)10-8-17)25(24-15)13-19(26)11-12-27-14-16-5-3-2-4-6-16/h2-10,19,26H,11-14H2,1H3
InChIKeyNZUCKSBXACUKPK-UHFFFAOYSA-N
XLogP4.73
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 54.73
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-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol?
The IUPAC name of 1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol (CID 59281406) is 1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol.
What is the SMILES notation for 1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol?
The canonical SMILES for 1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol is Cc1nn(CC(O)CCOCc2ccccc2)c(-c2ccc(F)cc2)c1Br.
What is the InChIKey of 1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol?
The InChIKey is NZUCKSBXACUKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O2/c1-15-20(22)21(17-7-9-18(23)10-8-17)25(24-15)13-19(26)11-12-27-14-16-5-3-2-4-6-16/h2-10,19,26H,11-14H2,1H3.
What are the key properties of 1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol?
1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol has a molecular weight of 433.32 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-4-phenylmethoxybutan-2-ol is sourced from PubChem (CID 59281406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).