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

C22H27FN6OS — CID 135159998

IUPAC6-[(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
SMILESCC(C)N(N)/C(=C\N)SN1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C=O)C1
InChIInChI=1S/C22H27FN6OS/c1-15(2)28(25)21(11-24)31-27-8-7-17-9-20-16(10-22(17,13-27)14-30)12-26-29(20)19-5-3-18(23)4-6-19/h3-6,9,11-12,14-15H,7-8,10,13,24-25H2,1-2H3/b21-11+
InChIKeyWXCMYTAMEAXRQH-SRZZPIQSSA-N
MW442.56 g/mol
LogP2.83
Rot. Bonds6

About 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

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 (PubChem CID 135159998) has the molecular formula C22H27FN6OS and a molecular weight of 442.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID135159998
Molecular FormulaC22H27FN6OS
Molecular Weight442.56 g/mol
Exact Mass442.20
IUPAC Name6-[(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
SMILESCC(C)N(N)/C(=C\N)SN1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C=O)C1
InChIInChI=1S/C22H27FN6OS/c1-15(2)28(25)21(11-24)31-27-8-7-17-9-20-16(10-22(17,13-27)14-30)12-26-29(20)19-5-3-18(23)4-6-19/h3-6,9,11-12,14-15H,7-8,10,13,24-25H2,1-2H3/b21-11+
InChIKeyWXCMYTAMEAXRQH-SRZZPIQSSA-N
XLogP2.83
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
CID 135159888
6-[(6-chloro-3-pyridinyl)sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
CID 135159891
1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane
CID 142455998
methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 163797551
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
(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
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 67096830
[6-[[6-(dimethylamino)-3-pyridinyl]sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 139471769
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(N)/C(=C\N)SN1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C=O)C1.
What is the InChIKey of 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?
The InChIKey is WXCMYTAMEAXRQH-SRZZPIQSSA-N. The full InChI is InChI=1S/C22H27FN6OS/c1-15(2)28(25)21(11-24)31-27-8-7-17-9-20-16(10-22(17,13-27)14-30)12-26-29(20)19-5-3-18(23)4-6-19/h3-6,9,11-12,14-15H,7-8,10,13,24-25H2,1-2H3/b21-11+.
What are the key properties of 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?
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 has a molecular weight of 442.56 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135159998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).