1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole

C14H22N2 — CID 176592603

IUPAC1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole
SMILESCC(C)C1=CC2C=NN(C)C2C(C(C)C)=C1
InChIInChI=1S/C14H22N2/c1-9(2)11-6-12-8-15-16(5)14(12)13(7-11)10(3)4/h6-10,12,14H,1-5H3
InChIKeyQJEGNGGWMHMVFJ-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.08
Rot. Bonds2

About 1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole

1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole (PubChem CID 176592603) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole.

Molecular Properties

Compound Name1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole
PubChem CID176592603
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole
SMILESCC(C)C1=CC2C=NN(C)C2C(C(C)C)=C1
InChIInChI=1S/C14H22N2/c1-9(2)11-6-12-8-15-16(5)14(12)13(7-11)10(3)4/h6-10,12,14H,1-5H3
InChIKeyQJEGNGGWMHMVFJ-UHFFFAOYSA-N
XLogP3.08
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole?
The IUPAC name of 1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole (CID 176592603) is 1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole.
What is the SMILES notation for 1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole?
The canonical SMILES for 1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole is CC(C)C1=CC2C=NN(C)C2C(C(C)C)=C1.
What is the InChIKey of 1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole?
The InChIKey is QJEGNGGWMHMVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-9(2)11-6-12-8-15-16(5)14(12)13(7-11)10(3)4/h6-10,12,14H,1-5H3.
What are the key properties of 1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole?
1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole has a molecular weight of 218.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5,7-di(propan-2-yl)-3a,7a-dihydroindazole is sourced from PubChem (CID 176592603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).