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

C22H26BrN3 — CID 102138472

IUPAC3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline
SMILESCCCCCc1nc2c(c(C)nn2-c2ccc(Br)cc2)c2c1CCCC2
InChIInChI=1S/C22H26BrN3/c1-3-4-5-10-20-18-8-6-7-9-19(18)21-15(2)25-26(22(21)24-20)17-13-11-16(23)12-14-17/h11-14H,3-10H2,1-2H3
InChIKeySRERIYIENQIICY-UHFFFAOYSA-N
MW412.38 g/mol
LogP6.10
Rot. Bonds5

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

3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline (PubChem CID 102138472) has the molecular formula C22H26BrN3 and a molecular weight of 412.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline
PubChem CID102138472
Molecular FormulaC22H26BrN3
Molecular Weight412.38 g/mol
Exact Mass411.13
IUPAC Name3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline
SMILESCCCCCc1nc2c(c(C)nn2-c2ccc(Br)cc2)c2c1CCCC2
InChIInChI=1S/C22H26BrN3/c1-3-4-5-10-20-18-8-6-7-9-19(18)21-15(2)25-26(22(21)24-20)17-13-11-16(23)12-14-17/h11-14H,3-10H2,1-2H3
InChIKeySRERIYIENQIICY-UHFFFAOYSA-N
XLogP6.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 56.10
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

1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline
CID 102138469
4-(4-bromophenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233387
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
8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene
CID 139221262
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
1-(4-bromophenyl)-3-methyl-4,6-bis(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 17308003
1-(4-bromophenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4270027
6-hexyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]quinoline
CID 86078546
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline?
The IUPAC name of 3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline (CID 102138472) is 3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline.
What is the SMILES notation for 3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline?
The canonical SMILES for 3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline is CCCCCc1nc2c(c(C)nn2-c2ccc(Br)cc2)c2c1CCCC2.
What is the InChIKey of 3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline?
The InChIKey is SRERIYIENQIICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3/c1-3-4-5-10-20-18-8-6-7-9-19(18)21-15(2)25-26(22(21)24-20)17-13-11-16(23)12-14-17/h11-14H,3-10H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline?
3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline has a molecular weight of 412.38 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-methyl-5-pentyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline is sourced from PubChem (CID 102138472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).