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

C23H25ClN4 — CID 23648271

IUPAC2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClc1ccc(-c2[nH]nc(N3CCC4CCCCC4C3)c2-c2ccncc2)cc1
InChIInChI=1S/C23H25ClN4/c24-20-7-5-18(6-8-20)22-21(17-9-12-25-13-10-17)23(27-26-22)28-14-11-16-3-1-2-4-19(16)15-28/h5-10,12-13,16,19H,1-4,11,14-15H2,(H,26,27)
InChIKeyYPRJIJRXHSOAKK-UHFFFAOYSA-N
MW392.93 g/mol
LogP5.81
Rot. Bonds3

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

2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 23648271) has the molecular formula C23H25ClN4 and a molecular weight of 392.93 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID23648271
Molecular FormulaC23H25ClN4
Molecular Weight392.93 g/mol
Exact Mass392.18
IUPAC Name2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClc1ccc(-c2[nH]nc(N3CCC4CCCCC4C3)c2-c2ccncc2)cc1
InChIInChI=1S/C23H25ClN4/c24-20-7-5-18(6-8-20)22-21(17-9-12-25-13-10-17)23(27-26-22)28-14-11-16-3-1-2-4-19(16)15-28/h5-10,12-13,16,19H,1-4,11,14-15H2,(H,26,27)
InChIKeyYPRJIJRXHSOAKK-UHFFFAOYSA-N
XLogP5.81
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 ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 23648271) is 2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is Clc1ccc(-c2[nH]nc(N3CCC4CCCCC4C3)c2-c2ccncc2)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is YPRJIJRXHSOAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4/c24-20-7-5-18(6-8-20)22-21(17-9-12-25-13-10-17)23(27-26-22)28-14-11-16-3-1-2-4-19(16)15-28/h5-10,12-13,16,19H,1-4,11,14-15H2,(H,26,27).
What are the key properties of 2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 392.93 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 23648271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).