[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone

C20H23N5OS — CID 171648833

IUPAC[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone
SMILESCCCc1nnc(C(=O)N2Cc3ccccc3C(c3cnn(C)c3C)C2)s1
InChIInChI=1S/C20H23N5OS/c1-4-7-18-22-23-19(27-18)20(26)25-11-14-8-5-6-9-15(14)17(12-25)16-10-21-24(3)13(16)2/h5-6,8-10,17H,4,7,11-12H2,1-3H3
InChIKeyLTJHTAGXGMQLDL-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.32
Rot. Bonds4

About [4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone

[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone (PubChem CID 171648833) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is [4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone
PubChem CID171648833
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone
SMILESCCCc1nnc(C(=O)N2Cc3ccccc3C(c3cnn(C)c3C)C2)s1
InChIInChI=1S/C20H23N5OS/c1-4-7-18-22-23-19(27-18)20(26)25-11-14-8-5-6-9-15(14)17(12-25)16-10-21-24(3)13(16)2/h5-6,8-10,17H,4,7,11-12H2,1-3H3
InChIKeyLTJHTAGXGMQLDL-UHFFFAOYSA-N
XLogP3.32
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 171648474
3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 171648473
2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171648489
[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 177169465
4-(1,5-dimethylpyrazol-4-yl)-N-(5-fluoropentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 171648490
[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 177169460
[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-[4-(1,5-dimethylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone
CID 168934023
[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 37100545
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
[4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone
CID 171648826
2-methyl-6-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridazin-3-one
CID 119105754
(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198451

Frequently Asked Questions

What is the IUPAC name of [4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone?
The IUPAC name of [4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone (CID 171648833) is [4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone.
What is the SMILES notation for [4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone?
The canonical SMILES for [4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone is CCCc1nnc(C(=O)N2Cc3ccccc3C(c3cnn(C)c3C)C2)s1.
What is the InChIKey of [4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone?
The InChIKey is LTJHTAGXGMQLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-4-7-18-22-23-19(27-18)20(26)25-11-14-8-5-6-9-15(14)17(12-25)16-10-21-24(3)13(16)2/h5-6,8-10,17H,4,7,11-12H2,1-3H3.
What are the key properties of [4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone?
[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone has a molecular weight of 381.51 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone is sourced from PubChem (CID 171648833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).