(4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde

C20H21FN6OS — CID 146227398

IUPAC(4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
SMILESCn1ncc(SN2CCC3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C=O)C2)n1
InChIInChI=1S/C20H21FN6OS/c1-25-22-11-19(24-25)29-26-7-6-15-8-18-14(9-20(15,12-26)13-28)10-23-27(18)17-4-2-16(21)3-5-17/h2-5,10-11,13,15H,6-9,12H2,1H3/t15?,20-/m1/s1
InChIKeyPTMQBBMNUOFKOR-YQYDADCPSA-N
MW412.49 g/mol
LogP2.45
Rot. Bonds4

About (4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde

(4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde (PubChem CID 146227398) has the molecular formula C20H21FN6OS and a molecular weight of 412.49 g/mol. Its IUPAC name is (4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde.

Molecular Properties

Compound Name(4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
PubChem CID146227398
Molecular FormulaC20H21FN6OS
Molecular Weight412.49 g/mol
Exact Mass412.15
IUPAC Name(4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
SMILESCn1ncc(SN2CCC3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C=O)C2)n1
InChIInChI=1S/C20H21FN6OS/c1-25-22-11-19(24-25)29-26-7-6-15-8-18-14(9-20(15,12-26)13-28)10-23-27(18)17-4-2-16(21)3-5-17/h2-5,10-11,13,15H,6-9,12H2,1H3/t15?,20-/m1/s1
InChIKeyPTMQBBMNUOFKOR-YQYDADCPSA-N
XLogP2.45
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde with MolForge

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Related Compounds

[1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 167137310
[(4aR,8aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 139369327
6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
CID 135159888
6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
CID 118097395
5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961481
[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
CID 123630765
methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 118092363
tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 118092370
methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 118092338
[1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 123804202
1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole
CID 168961443
5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile
CID 166917430

Frequently Asked Questions

What is the IUPAC name of (4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde?
The IUPAC name of (4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde (CID 146227398) is (4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde.
What is the SMILES notation for (4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde?
The canonical SMILES for (4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde is Cn1ncc(SN2CCC3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C=O)C2)n1.
What is the InChIKey of (4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde?
The InChIKey is PTMQBBMNUOFKOR-YQYDADCPSA-N. The full InChI is InChI=1S/C20H21FN6OS/c1-25-22-11-19(24-25)29-26-7-6-15-8-18-14(9-20(15,12-26)13-28)10-23-27(18)17-4-2-16(21)3-5-17/h2-5,10-11,13,15H,6-9,12H2,1H3/t15?,20-/m1/s1.
What are the key properties of (4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde?
(4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde has a molecular weight of 412.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde is sourced from PubChem (CID 146227398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).