(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone

C18H17ClN4OS — CID 155945489

IUPAC(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone
SMILESCCc1csc(-n2cc(C(=O)N3CCc4c(Cl)cccc4C3)cn2)n1
InChIInChI=1S/C18H17ClN4OS/c1-2-14-11-25-18(21-14)23-10-13(8-20-23)17(24)22-7-6-15-12(9-22)4-3-5-16(15)19/h3-5,8,10-11H,2,6-7,9H2,1H3
InChIKeyOYNYDVNUULEEPP-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.74
Rot. Bonds3

About (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone

(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone (PubChem CID 155945489) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone
PubChem CID155945489
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone
SMILESCCc1csc(-n2cc(C(=O)N3CCc4c(Cl)cccc4C3)cn2)n1
InChIInChI=1S/C18H17ClN4OS/c1-2-14-11-25-18(21-14)23-10-13(8-20-23)17(24)22-7-6-15-12(9-22)4-3-5-16(15)19/h3-5,8,10-11H,2,6-7,9H2,1H3
InChIKeyOYNYDVNUULEEPP-UHFFFAOYSA-N
XLogP3.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(1-pyridin-3-ylpyrazol-4-yl)methanone
CID 155964265
[1-(2-chlorophenyl)pyrazol-4-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429744
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 122065637
4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120562485
7-[1-(3-chlorophenyl)pyrazole-4-carbonyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 126803034
[1-(2,4-dichlorophenyl)pyrazol-4-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859603
4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87487866
2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137129897
2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136554282
(1-benzylpyrazol-4-yl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 42470460
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46946792
2-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 49193203

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone?
The IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone (CID 155945489) is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone.
What is the SMILES notation for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone?
The canonical SMILES for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone is CCc1csc(-n2cc(C(=O)N3CCc4c(Cl)cccc4C3)cn2)n1.
What is the InChIKey of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone?
The InChIKey is OYNYDVNUULEEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-2-14-11-25-18(21-14)23-10-13(8-20-23)17(24)22-7-6-15-12(9-22)4-3-5-16(15)19/h3-5,8,10-11H,2,6-7,9H2,1H3.
What are the key properties of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone?
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone has a molecular weight of 372.88 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4-ethyl-1,3-thiazol-2-yl)pyrazol-4-yl]methanone is sourced from PubChem (CID 155945489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).