(4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone

C15H12BrN3O — CID 114640184

IUPAC(4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone
SMILESCCn1ncc(Br)c1C(=O)c1nccc2ccccc12
InChIInChI=1S/C15H12BrN3O/c1-2-19-14(12(16)9-18-19)15(20)13-11-6-4-3-5-10(11)7-8-17-13/h3-9H,2H2,1H3
InChIKeyHPYTYEVGFVEORC-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.44
Rot. Bonds3

About (4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone

(4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone (PubChem CID 114640184) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone
PubChem CID114640184
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name(4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone
SMILESCCn1ncc(Br)c1C(=O)c1nccc2ccccc12
InChIInChI=1S/C15H12BrN3O/c1-2-19-14(12(16)9-18-19)15(20)13-11-6-4-3-5-10(11)7-8-17-13/h3-9H,2H2,1H3
InChIKeyHPYTYEVGFVEORC-UHFFFAOYSA-N
XLogP3.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-ethylpyrazol-5-yl)-pyrimidin-2-ylmethanone
CID 114639327
(4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone
CID 114639597
isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 114640190
(4-bromo-1-ethylpyrazol-5-yl)-(3-bromophenyl)methanone
CID 114639062
(4-bromo-1-ethylpyrazol-5-yl)-quinoxalin-5-ylmethanone
CID 105130247
(4-bromo-1-ethylpyrazol-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 115803593
(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-pyridinyl)methanone
CID 114641629
(4-bromo-1-ethylpyrazol-5-yl)-(3-fluoro-4-pyridinyl)methanone
CID 114641961
(3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114668097
4-bromo-1-ethyl-N-(4-methylpyrimidin-2-yl)pyrazole-5-carboxamide
CID 35522845
[4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114668071
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
CID 114668211

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone?
The IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone (CID 114640184) is (4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone.
What is the SMILES notation for (4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone?
The canonical SMILES for (4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone is CCn1ncc(Br)c1C(=O)c1nccc2ccccc12.
What is the InChIKey of (4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone?
The InChIKey is HPYTYEVGFVEORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c1-2-19-14(12(16)9-18-19)15(20)13-11-6-4-3-5-10(11)7-8-17-13/h3-9H,2H2,1H3.
What are the key properties of (4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone?
(4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone has a molecular weight of 330.19 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone is sourced from PubChem (CID 114640184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).