1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline

C22H27N3 — CID 102138469

IUPAC1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline
SMILESCCCCCc1nc2c(c(C)nn2-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C22H27N3/c1-3-4-6-15-20-18-13-9-10-14-19(18)21-16(2)24-25(22(21)23-20)17-11-7-5-8-12-17/h5,7-8,11-12H,3-4,6,9-10,13-15H2,1-2H3
InChIKeyTVPAEKWXUQRJJZ-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.34
Rot. Bonds5

About 1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline

1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline (PubChem CID 102138469) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline.

Molecular Properties

Compound Name1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline
PubChem CID102138469
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline
SMILESCCCCCc1nc2c(c(C)nn2-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C22H27N3/c1-3-4-6-15-20-18-13-9-10-14-19(18)21-16(2)24-25(22(21)23-20)17-11-7-5-8-12-17/h5,7-8,11-12H,3-4,6,9-10,13-15H2,1-2H3
InChIKeyTVPAEKWXUQRJJZ-UHFFFAOYSA-N
XLogP5.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline
CID 102138472
3-pentyl-1-phenyl-4,5,6,7-tetrahydroindazole
CID 102460361
3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole
CID 139238265
3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene
CID 53472904
19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene
CID 53472994
6-hexyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]quinoline
CID 86078546
4-(2,3-dimethylphenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233396
5-methyl-3-pentyl-1-phenyl-4,5,6,7-tetrahydroindazole
CID 139238262
4-(4-bromophenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233387
3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233397
3,4-dimethyl-7-pentyl-1-phenylpyrazolo[5,4-b]pyridin-6-one
CID 9146991
4-(2,4-dichlorophenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233399

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline?
The IUPAC name of 1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline (CID 102138469) is 1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline.
What is the SMILES notation for 1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline?
The canonical SMILES for 1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline is CCCCCc1nc2c(c(C)nn2-c2ccccc2)c2c1CCCC2.
What is the InChIKey of 1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline?
The InChIKey is TVPAEKWXUQRJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-3-4-6-15-20-18-13-9-10-14-19(18)21-16(2)24-25(22(21)23-20)17-11-7-5-8-12-17/h5,7-8,11-12H,3-4,6,9-10,13-15H2,1-2H3.
What are the key properties of 1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline?
1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline has a molecular weight of 333.48 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline is sourced from PubChem (CID 102138469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).