5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole

C23H23BrN4O — CID 118960225

IUPAC5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole
SMILESCn1cc(-c2ccc(Cc3nn(C4CCCCO4)c4ccc(Br)cc34)cc2)cn1
InChIInChI=1S/C23H23BrN4O/c1-27-15-18(14-25-27)17-7-5-16(6-8-17)12-21-20-13-19(24)9-10-22(20)28(26-21)23-4-2-3-11-29-23/h5-10,13-15,23H,2-4,11-12H2,1H3
InChIKeyJQYCVNDTJJORFX-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.49
Rot. Bonds4

About 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole

5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole (PubChem CID 118960225) has the molecular formula C23H23BrN4O and a molecular weight of 451.37 g/mol. Its IUPAC name is 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole
PubChem CID118960225
Molecular FormulaC23H23BrN4O
Molecular Weight451.37 g/mol
Exact Mass450.11
IUPAC Name5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole
SMILESCn1cc(-c2ccc(Cc3nn(C4CCCCO4)c4ccc(Br)cc34)cc2)cn1
InChIInChI=1S/C23H23BrN4O/c1-27-15-18(14-25-27)17-7-5-16(6-8-17)12-21-20-13-19(24)9-10-22(20)28(26-21)23-4-2-3-11-29-23/h5-10,13-15,23H,2-4,11-12H2,1H3
InChIKeyJQYCVNDTJJORFX-UHFFFAOYSA-N
XLogP5.49
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole?
The IUPAC name of 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole (CID 118960225) is 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole is Cn1cc(-c2ccc(Cc3nn(C4CCCCO4)c4ccc(Br)cc34)cc2)cn1.
What is the InChIKey of 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole?
The InChIKey is JQYCVNDTJJORFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O/c1-27-15-18(14-25-27)17-7-5-16(6-8-17)12-21-20-13-19(24)9-10-22(20)28(26-21)23-4-2-3-11-29-23/h5-10,13-15,23H,2-4,11-12H2,1H3.
What are the key properties of 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole?
5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole has a molecular weight of 451.37 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole is sourced from PubChem (CID 118960225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).