(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone

C18H17N3O2S — CID 70741054

IUPAC(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2Cc3ccccc3C(O)C2)cc1-c1cccs1
InChIInChI=1S/C18H17N3O2S/c1-20-15(17-7-4-8-24-17)9-14(19-20)18(23)21-10-12-5-2-3-6-13(12)16(22)11-21/h2-9,16,22H,10-11H2,1H3
InChIKeyLGNDVNKGNDLVMD-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.84
Rot. Bonds2

About (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone

(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone (PubChem CID 70741054) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
PubChem CID70741054
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2Cc3ccccc3C(O)C2)cc1-c1cccs1
InChIInChI=1S/C18H17N3O2S/c1-20-15(17-7-4-8-24-17)9-14(19-20)18(23)21-10-12-5-2-3-6-13(12)16(22)11-21/h2-9,16,22H,10-11H2,1H3
InChIKeyLGNDVNKGNDLVMD-UHFFFAOYSA-N
XLogP2.84
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
CID 133131679
2,3-dihydroindol-1-yl-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
CID 110336070
N-cyclopropyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
CID 110335992
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 121198515
(1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 91771415
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
CID 56882248
N-(2-fluorophenyl)-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
CID 110336071
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
(5-amino-1-methylpyrazol-3-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 117215254
(3S)-1-(1-phenyl-5-thiophen-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 124610532
N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
CID 110335994
1-ethyl-4-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridin-2-one
CID 96575454

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
The IUPAC name of (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone (CID 70741054) is (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone is Cn1nc(C(=O)N2Cc3ccccc3C(O)C2)cc1-c1cccs1.
What is the InChIKey of (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
The InChIKey is LGNDVNKGNDLVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-20-15(17-7-4-8-24-17)9-14(19-20)18(23)21-10-12-5-2-3-6-13(12)16(22)11-21/h2-9,16,22H,10-11H2,1H3.
What are the key properties of (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone has a molecular weight of 339.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 70741054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).