(5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone

C14H12BrN3O — CID 14244590

IUPAC(5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2cc3cc(Br)ccc3[nH]2)n1
InChIInChI=1S/C14H12BrN3O/c1-8-5-9(2)18(17-8)14(19)13-7-10-6-11(15)3-4-12(10)16-13/h3-7,16H,1-2H3
InChIKeyWASPXFIACLJREM-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.43
Rot. Bonds1

About (5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone

(5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 14244590) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is (5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID14244590
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name(5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2cc3cc(Br)ccc3[nH]2)n1
InChIInChI=1S/C14H12BrN3O/c1-8-5-9(2)18(17-8)14(19)13-7-10-6-11(15)3-4-12(10)16-13/h3-7,16H,1-2H3
InChIKeyWASPXFIACLJREM-UHFFFAOYSA-N
XLogP3.43
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of (5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone (CID 14244590) is (5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for (5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for (5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2cc3cc(Br)ccc3[nH]2)n1.
What is the InChIKey of (5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is WASPXFIACLJREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-8-5-9(2)18(17-8)14(19)13-7-10-6-11(15)3-4-12(10)16-13/h3-7,16H,1-2H3.
What are the key properties of (5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone?
(5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 318.17 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-indol-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 14244590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).