1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C29H25F2N3 — CID 11712150

IUPAC1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESFc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(c2ccccc2)C3)cc1
InChIInChI=1S/C29H25F2N3/c30-24-8-6-21(7-9-24)17-29-18-22-19-32-34(27-12-10-25(31)11-13-27)28(22)16-23(29)14-15-33(20-29)26-4-2-1-3-5-26/h1-13,16,19H,14-15,17-18,20H2
InChIKeyKHCJTDGBXVYTEN-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.23
Rot. Bonds4

About 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11712150) has the molecular formula C29H25F2N3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID11712150
Molecular FormulaC29H25F2N3
Molecular Weight453.54 g/mol
Exact Mass453.20
IUPAC Name1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESFc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(c2ccccc2)C3)cc1
InChIInChI=1S/C29H25F2N3/c30-24-8-6-21(7-9-24)17-29-18-22-19-32-34(27-12-10-25(31)11-13-27)28(22)16-23(29)14-15-33(20-29)26-4-2-1-3-5-26/h1-13,16,19H,14-15,17-18,20H2
InChIKeyKHCJTDGBXVYTEN-UHFFFAOYSA-N
XLogP6.23
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11712150) is 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(c2ccccc2)C3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is KHCJTDGBXVYTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3/c30-24-8-6-21(7-9-24)17-29-18-22-19-32-34(27-12-10-25(31)11-13-27)28(22)16-23(29)14-15-33(20-29)26-4-2-1-3-5-26/h1-13,16,19H,14-15,17-18,20H2.
What are the key properties of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 453.54 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11712150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).