6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde

C22H22FN5OS — CID 135159888

IUPAC6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
SMILESCc1cc(SN2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C=O)C2)n(C)n1
InChIInChI=1S/C22H22FN5OS/c1-15-9-21(26(2)25-15)30-27-8-7-17-10-20-16(11-22(17,13-27)14-29)12-24-28(20)19-5-3-18(23)4-6-19/h3-6,9-10,12,14H,7-8,11,13H2,1-2H3
InChIKeyKWRLXQHLLVKPJN-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.59
Rot. Bonds4

About 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde

6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde (PubChem CID 135159888) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde.

Molecular Properties

Compound Name6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
PubChem CID135159888
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
SMILESCc1cc(SN2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C=O)C2)n(C)n1
InChIInChI=1S/C22H22FN5OS/c1-15-9-21(26(2)25-15)30-27-8-7-17-10-20-16(11-22(17,13-27)14-29)12-24-28(20)19-5-3-18(23)4-6-19/h3-6,9-10,12,14H,7-8,11,13H2,1-2H3
InChIKeyKWRLXQHLLVKPJN-UHFFFAOYSA-N
XLogP3.59
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
CID 135159891
6-[(E)-2-amino-1-[amino(propan-2-yl)amino]ethenyl]sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
CID 135159998
1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane
CID 142455998
[6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
CID 135160032
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 144849434
1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 143108663
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11561027
(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
CID 58980267
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
[6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 135160033
4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 156867614

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde?
The IUPAC name of 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde (CID 135159888) is 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde.
What is the SMILES notation for 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde?
The canonical SMILES for 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde is Cc1cc(SN2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C=O)C2)n(C)n1.
What is the InChIKey of 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde?
The InChIKey is KWRLXQHLLVKPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-15-9-21(26(2)25-15)30-27-8-7-17-10-20-16(11-22(17,13-27)14-29)12-24-28(20)19-5-3-18(23)4-6-19/h3-6,9-10,12,14H,7-8,11,13H2,1-2H3.
What are the key properties of 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde?
6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde has a molecular weight of 423.52 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde is sourced from PubChem (CID 135159888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).