1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C23H25ClN4 — CID 23648272

IUPAC1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClc1ccc(-c2[nH]nc(N3CCCC4CCCCC43)c2-c2ccncc2)cc1
InChIInChI=1S/C23H25ClN4/c24-19-9-7-18(8-10-19)22-21(17-11-13-25-14-12-17)23(27-26-22)28-15-3-5-16-4-1-2-6-20(16)28/h7-14,16,20H,1-6,15H2,(H,26,27)
InChIKeyZOXBZBPUCXTGNN-UHFFFAOYSA-N
MW392.93 g/mol
LogP5.95
Rot. Bonds3

About 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 23648272) has the molecular formula C23H25ClN4 and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID23648272
Molecular FormulaC23H25ClN4
Molecular Weight392.93 g/mol
Exact Mass392.18
IUPAC Name1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClc1ccc(-c2[nH]nc(N3CCCC4CCCCC43)c2-c2ccncc2)cc1
InChIInChI=1S/C23H25ClN4/c24-19-9-7-18(8-10-19)22-21(17-11-13-25-14-12-17)23(27-26-22)28-15-3-5-16-4-1-2-6-20(16)28/h7-14,16,20H,1-6,15H2,(H,26,27)
InChIKeyZOXBZBPUCXTGNN-UHFFFAOYSA-N
XLogP5.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 23648272) is 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Clc1ccc(-c2[nH]nc(N3CCCC4CCCCC43)c2-c2ccncc2)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is ZOXBZBPUCXTGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4/c24-19-9-7-18(8-10-19)22-21(17-11-13-25-14-12-17)23(27-26-22)28-15-3-5-16-4-1-2-6-20(16)28/h7-14,16,20H,1-6,15H2,(H,26,27).
What are the key properties of 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 392.93 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 23648272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).