2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole

C12H20N2 — CID 163961557

IUPAC2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole
SMILESCC[C@H](C)CN1CC2C=CC=CC2N1
InChIInChI=1S/C12H20N2/c1-3-10(2)8-14-9-11-6-4-5-7-12(11)13-14/h4-7,10-13H,3,8-9H2,1-2H3/t10-,11?,12?/m0/s1
InChIKeyYXQHKKGPWGLOAG-UNXYVOJBSA-N
MW192.31 g/mol
LogP1.96
Rot. Bonds3

About 2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole

2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole (PubChem CID 163961557) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole.

Molecular Properties

Compound Name2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole
PubChem CID163961557
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole
SMILESCC[C@H](C)CN1CC2C=CC=CC2N1
InChIInChI=1S/C12H20N2/c1-3-10(2)8-14-9-11-6-4-5-7-12(11)13-14/h4-7,10-13H,3,8-9H2,1-2H3/t10-,11?,12?/m0/s1
InChIKeyYXQHKKGPWGLOAG-UNXYVOJBSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Indazole, tetrahydro-
CID 17799104
Pentyltetrahydroindazole
CID 67804903
1-Propan-2-yl-2,3,6,7-tetrahydroindazole
CID 60067164
1-Pentyl-2,3,3a,7a-tetrahydroindazole
CID 67804902
2,3,5,5a-tetrahydro-1H-pyrazolo[5,1-a]isoindole
CID 70467966
6-Methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile
CID 70630029
4-[(1Z)-buta-1,3-dienyl]-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-3-methylpyrazolidine
CID 88560144
1-(1,4-Dimethylcyclohepta-2,4-dien-1-yl)pyrazolidine
CID 91126098
3-ethyl-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-propylpyrrolidin-1-amine
CID 126712242
1,5-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazolidine
CID 129180685
1,2,3,3a,6,7-Hexahydropyrazolo[1,5-a]pyridine
CID 140098893
6-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indazole
CID 142404706

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole?
The IUPAC name of 2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole (CID 163961557) is 2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole.
What is the SMILES notation for 2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole?
The canonical SMILES for 2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole is CC[C@H](C)CN1CC2C=CC=CC2N1.
What is the InChIKey of 2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole?
The InChIKey is YXQHKKGPWGLOAG-UNXYVOJBSA-N. The full InChI is InChI=1S/C12H20N2/c1-3-10(2)8-14-9-11-6-4-5-7-12(11)13-14/h4-7,10-13H,3,8-9H2,1-2H3/t10-,11?,12?/m0/s1.
What are the key properties of 2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole?
2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole has a molecular weight of 192.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylbutyl]-1,3,3a,7a-tetrahydroindazole is sourced from PubChem (CID 163961557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).