[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C23H17Cl2N3OS — CID 5139983

IUPAC[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(-c2cccs2)nn1-c1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C23H17Cl2N3OS/c24-18-8-7-17(12-19(18)25)28-21(13-20(26-28)22-6-3-11-30-22)23(29)27-10-9-15-4-1-2-5-16(15)14-27/h1-8,11-13H,9-10,14H2
InChIKeyMIPNDCGFDCGFHL-UHFFFAOYSA-N
MW454.38 g/mol
LogP6.11
Rot. Bonds3

About [1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 5139983) has the molecular formula C23H17Cl2N3OS and a molecular weight of 454.38 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID5139983
Molecular FormulaC23H17Cl2N3OS
Molecular Weight454.38 g/mol
Exact Mass453.05
IUPAC Name[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(-c2cccs2)nn1-c1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C23H17Cl2N3OS/c24-18-8-7-17(12-19(18)25)28-21(13-20(26-28)22-6-3-11-30-22)23(29)27-10-9-15-4-1-2-5-16(15)14-27/h1-8,11-13H,9-10,14H2
InChIKeyMIPNDCGFDCGFHL-UHFFFAOYSA-N
XLogP6.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42761815
[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42662964
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5026925
(4-hydroxypiperidin-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 9245712
[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 812780
[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 5029102
[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42761837
2-[[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7201673
1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4537760
[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3941269
(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone
CID 4587521
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 42758347

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 5139983) is [1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(-c2cccs2)nn1-c1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MIPNDCGFDCGFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3OS/c24-18-8-7-17(12-19(18)25)28-21(13-20(26-28)22-6-3-11-30-22)23(29)27-10-9-15-4-1-2-5-16(15)14-27/h1-8,11-13H,9-10,14H2.
What are the key properties of [1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 454.38 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 5139983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).