1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol

C19H20BrN3O2 — CID 90783304

IUPAC1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol
SMILESCC(C)C(O)Oc1ccc(-c2cnn(C)c2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O2/c1-12(2)19(24)25-17-9-8-16(14-10-21-23(3)11-14)22-18(17)13-4-6-15(20)7-5-13/h4-12,19,24H,1-3H3
InChIKeyTWEHPFNVKOGOPX-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.26
Rot. Bonds5

About 1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol

1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol (PubChem CID 90783304) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol
PubChem CID90783304
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol
SMILESCC(C)C(O)Oc1ccc(-c2cnn(C)c2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O2/c1-12(2)19(24)25-17-9-8-16(14-10-21-23(3)11-14)22-18(17)13-4-6-15(20)7-5-13/h4-12,19,24H,1-3H3
InChIKeyTWEHPFNVKOGOPX-UHFFFAOYSA-N
XLogP4.26
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol?
The IUPAC name of 1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol (CID 90783304) is 1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol?
The canonical SMILES for 1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol is CC(C)C(O)Oc1ccc(-c2cnn(C)c2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol?
The InChIKey is TWEHPFNVKOGOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-12(2)19(24)25-17-9-8-16(14-10-21-23(3)11-14)22-18(17)13-4-6-15(20)7-5-13/h4-12,19,24H,1-3H3.
What are the key properties of 1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol?
1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol has a molecular weight of 402.29 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol is sourced from PubChem (CID 90783304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).