(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone

C16H18BrN3O — CID 114671097

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
SMILESCC(C)n1ncc(Br)c1C(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C16H18BrN3O/c1-10(2)20-15(14(17)9-19-20)16(21)12-4-3-11-5-6-18-8-13(11)7-12/h3-4,7,9-10,18H,5-6,8H2,1-2H3
InChIKeyDIHGOTLFOFPNDC-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.10
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone (PubChem CID 114671097) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
PubChem CID114671097
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
SMILESCC(C)n1ncc(Br)c1C(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C16H18BrN3O/c1-10(2)20-15(14(17)9-19-20)16(21)12-4-3-11-5-6-18-8-13(11)7-12/h3-4,7,9-10,18H,5-6,8H2,1-2H3
InChIKeyDIHGOTLFOFPNDC-UHFFFAOYSA-N
XLogP3.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone with MolForge

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 114671265
(4-bromo-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 114671096
2,3-dihydro-1H-indol-5-yl-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114668397
(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609315
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroquinolin-6-yl)methanone
CID 114668416
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone
CID 115805300
azetidin-3-yl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanone
CID 114669872
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-iodothiophen-3-yl)methanone
CID 115805479
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 121334078
(3-bromo-4-fluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114642208
(3-methoxyphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609310

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone (CID 114671097) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone is CC(C)n1ncc(Br)c1C(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The InChIKey is DIHGOTLFOFPNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-10(2)20-15(14(17)9-19-20)16(21)12-4-3-11-5-6-18-8-13(11)7-12/h3-4,7,9-10,18H,5-6,8H2,1-2H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone has a molecular weight of 348.24 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone is sourced from PubChem (CID 114671097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).