[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C18H16ClN3O2S — CID 167835801

IUPAC[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cccc2c1CCN(C(=O)c1cn[nH]c1-c1ccc(Cl)s1)C2
InChIInChI=1S/C18H16ClN3O2S/c1-24-14-4-2-3-11-10-22(8-7-12(11)14)18(23)13-9-20-21-17(13)15-5-6-16(19)25-15/h2-6,9H,7-8,10H2,1H3,(H,20,21)
InChIKeyVBNADVAPDGKUMY-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.00
Rot. Bonds3

About [5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 167835801) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is [5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID167835801
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cccc2c1CCN(C(=O)c1cn[nH]c1-c1ccc(Cl)s1)C2
InChIInChI=1S/C18H16ClN3O2S/c1-24-14-4-2-3-11-10-22(8-7-12(11)14)18(23)13-9-20-21-17(13)15-5-6-16(19)25-15/h2-6,9H,7-8,10H2,1H3,(H,20,21)
InChIKeyVBNADVAPDGKUMY-UHFFFAOYSA-N
XLogP4.00
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 167835801) is [5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cccc2c1CCN(C(=O)c1cn[nH]c1-c1ccc(Cl)s1)C2.
What is the InChIKey of [5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is VBNADVAPDGKUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-24-14-4-2-3-11-10-22(8-7-12(11)14)18(23)13-9-20-21-17(13)15-5-6-16(19)25-15/h2-6,9H,7-8,10H2,1H3,(H,20,21).
What are the key properties of [5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 373.87 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 167835801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).