[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone

C29H27BrN4O — CID 118959928

IUPAC[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone
SMILESCCCCC(c1ccccc1)n1nc(C(=O)c2ccc(-c3cnn(C)c3)cc2)c2cc(Br)ccc21
InChIInChI=1S/C29H27BrN4O/c1-3-4-10-26(21-8-6-5-7-9-21)34-27-16-15-24(30)17-25(27)28(32-34)29(35)22-13-11-20(12-14-22)23-18-31-33(2)19-23/h5-9,11-19,26H,3-4,10H2,1-2H3
InChIKeyMDEXSCVWRGXJJO-UHFFFAOYSA-N
MW527.47 g/mol
LogP7.21
Rot. Bonds8

About [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone

[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone (PubChem CID 118959928) has the molecular formula C29H27BrN4O and a molecular weight of 527.47 g/mol. Its IUPAC name is [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone
PubChem CID118959928
Molecular FormulaC29H27BrN4O
Molecular Weight527.47 g/mol
Exact Mass526.14
IUPAC Name[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone
SMILESCCCCC(c1ccccc1)n1nc(C(=O)c2ccc(-c3cnn(C)c3)cc2)c2cc(Br)ccc21
InChIInChI=1S/C29H27BrN4O/c1-3-4-10-26(21-8-6-5-7-9-21)34-27-16-15-24(30)17-25(27)28(32-34)29(35)22-13-11-20(12-14-22)23-18-31-33(2)19-23/h5-9,11-19,26H,3-4,10H2,1-2H3
InChIKeyMDEXSCVWRGXJJO-UHFFFAOYSA-N
XLogP7.21
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone?
The IUPAC name of [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone (CID 118959928) is [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone.
What is the SMILES notation for [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone?
The canonical SMILES for [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone is CCCCC(c1ccccc1)n1nc(C(=O)c2ccc(-c3cnn(C)c3)cc2)c2cc(Br)ccc21.
What is the InChIKey of [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone?
The InChIKey is MDEXSCVWRGXJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O/c1-3-4-10-26(21-8-6-5-7-9-21)34-27-16-15-24(30)17-25(27)28(32-34)29(35)22-13-11-20(12-14-22)23-18-31-33(2)19-23/h5-9,11-19,26H,3-4,10H2,1-2H3.
What are the key properties of [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone?
[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone has a molecular weight of 527.47 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone is sourced from PubChem (CID 118959928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).