1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

C41H65N7 — CID 161492193

IUPAC1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
SMILESCC(C)c1cn(C)c2c1CCCC2.CC(C)c1cnn2c1CCCC2.CC(C)c1n[nH]c2c1CCC2.CC(C)c1n[nH]c2c1CCCC2
InChIInChI=1S/C12H19N.2C10H16N2.C9H14N2/c1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)9-7-11-12-6-4-3-5-10(9)12;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-6(2)9-7-4-3-5-8(7)10-11-9/h8-9H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3,(H,11,12);6H,3-5H2,1-2H3,(H,10,11)
InChIKeyWFTJZFZZNSBLAY-UHFFFAOYSA-N
MW656.02 g/mol
LogP9.80
Rot. Bonds4

About 1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (PubChem CID 161492193) has the molecular formula C41H65N7 and a molecular weight of 656.02 g/mol. Its IUPAC name is 1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
PubChem CID161492193
Molecular FormulaC41H65N7
Molecular Weight656.02 g/mol
Exact Mass655.53
IUPAC Name1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
SMILESCC(C)c1cn(C)c2c1CCCC2.CC(C)c1cnn2c1CCCC2.CC(C)c1n[nH]c2c1CCC2.CC(C)c1n[nH]c2c1CCCC2
InChIInChI=1S/C12H19N.2C10H16N2.C9H14N2/c1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)9-7-11-12-6-4-3-5-10(9)12;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-6(2)9-7-4-3-5-8(7)10-11-9/h8-9H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3,(H,11,12);6H,3-5H2,1-2H3,(H,10,11)
InChIKeyWFTJZFZZNSBLAY-UHFFFAOYSA-N
XLogP9.80
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.02
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The IUPAC name of 1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (CID 161492193) is 1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.
What is the SMILES notation for 1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The canonical SMILES for 1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is CC(C)c1cn(C)c2c1CCCC2.CC(C)c1cnn2c1CCCC2.CC(C)c1n[nH]c2c1CCC2.CC(C)c1n[nH]c2c1CCCC2.
What is the InChIKey of 1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The InChIKey is WFTJZFZZNSBLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.2C10H16N2.C9H14N2/c1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)9-7-11-12-6-4-3-5-10(9)12;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-6(2)9-7-4-3-5-8(7)10-11-9/h8-9H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3,(H,11,12);6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine has a molecular weight of 656.02 g/mol, XLogP of 9.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-yl-4,5,6,7-tetrahydroindole;3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole;3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is sourced from PubChem (CID 161492193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).