6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde

C22H18ClFN4OS — CID 135159891

IUPAC6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
SMILESO=CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Sc1ccc(Cl)nc1)C2
InChIInChI=1S/C22H18ClFN4OS/c23-21-6-5-19(12-25-21)30-27-8-7-16-9-20-15(10-22(16,13-27)14-29)11-26-28(20)18-3-1-17(24)2-4-18/h1-6,9,11-12,14H,7-8,10,13H2
InChIKeySLBUFVIXMDXYCE-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.60
Rot. Bonds4

About 6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde

6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde (PubChem CID 135159891) has the molecular formula C22H18ClFN4OS and a molecular weight of 440.93 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde.

Molecular Properties

Compound Name6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
PubChem CID135159891
Molecular FormulaC22H18ClFN4OS
Molecular Weight440.93 g/mol
Exact Mass440.09
IUPAC Name6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
SMILESO=CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Sc1ccc(Cl)nc1)C2
InChIInChI=1S/C22H18ClFN4OS/c23-21-6-5-19(12-25-21)30-27-8-7-16-9-20-15(10-22(16,13-27)14-29)11-26-28(20)18-3-1-17(24)2-4-18/h1-6,9,11-12,14H,7-8,10,13H2
InChIKeySLBUFVIXMDXYCE-UHFFFAOYSA-N
XLogP4.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde?
The IUPAC name of 6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde (CID 135159891) is 6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde.
What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde?
The canonical SMILES for 6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde is O=CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Sc1ccc(Cl)nc1)C2.
What is the InChIKey of 6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde?
The InChIKey is SLBUFVIXMDXYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4OS/c23-21-6-5-19(12-25-21)30-27-8-7-16-9-20-15(10-22(16,13-27)14-29)11-26-28(20)18-3-1-17(24)2-4-18/h1-6,9,11-12,14H,7-8,10,13H2.
What are the key properties of 6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde?
6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde has a molecular weight of 440.93 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde is sourced from PubChem (CID 135159891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).