(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone

C13H12BrN3O — CID 903067

IUPAC(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone
SMILESCn1ncc(Br)c1C(=O)N1CCc2ccccc21
InChIInChI=1S/C13H12BrN3O/c1-16-12(10(14)8-15-16)13(18)17-7-6-9-4-2-3-5-11(9)17/h2-5,8H,6-7H2,1H3
InChIKeyIHCMZNYXIASBGZ-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.39
Rot. Bonds1

About (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone

(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone (PubChem CID 903067) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone
PubChem CID903067
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone
SMILESCn1ncc(Br)c1C(=O)N1CCc2ccccc21
InChIInChI=1S/C13H12BrN3O/c1-16-12(10(14)8-15-16)13(18)17-7-6-9-4-2-3-5-11(9)17/h2-5,8H,6-7H2,1H3
InChIKeyIHCMZNYXIASBGZ-UHFFFAOYSA-N
XLogP2.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone (CID 903067) is (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone is Cn1ncc(Br)c1C(=O)N1CCc2ccccc21.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is IHCMZNYXIASBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-16-12(10(14)8-15-16)13(18)17-7-6-9-4-2-3-5-11(9)17/h2-5,8H,6-7H2,1H3.
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone?
(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 306.16 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 903067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).