3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide

C25H25ClN6O2 — CID 20931848

IUPAC3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)cc1-c1noc(C(=O)NCCCN2CCc3ccccc3C2)n1
InChIInChI=1S/C25H25ClN6O2/c1-17-22(16-32(29-17)21-9-7-20(26)8-10-21)23-28-25(34-30-23)24(33)27-12-4-13-31-14-11-18-5-2-3-6-19(18)15-31/h2-3,5-10,16H,4,11-15H2,1H3,(H,27,33)
InChIKeyOQESQHNJLRDAOX-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.06
Rot. Bonds7

About 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide

3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 20931848) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID20931848
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)cc1-c1noc(C(=O)NCCCN2CCc3ccccc3C2)n1
InChIInChI=1S/C25H25ClN6O2/c1-17-22(16-32(29-17)21-9-7-20(26)8-10-21)23-28-25(34-30-23)24(33)27-12-4-13-31-14-11-18-5-2-3-6-19(18)15-31/h2-3,5-10,16H,4,11-15H2,1H3,(H,27,33)
InChIKeyOQESQHNJLRDAOX-UHFFFAOYSA-N
XLogP4.06
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (CID 20931848) is 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(-c2ccc(Cl)cc2)cc1-c1noc(C(=O)NCCCN2CCc3ccccc3C2)n1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is OQESQHNJLRDAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-17-22(16-32(29-17)21-9-7-20(26)8-10-21)23-28-25(34-30-23)24(33)27-12-4-13-31-14-11-18-5-2-3-6-19(18)15-31/h2-3,5-10,16H,4,11-15H2,1H3,(H,27,33).
What are the key properties of 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 476.97 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 20931848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).