1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine

C13H23N3OS — CID 115894424

IUPAC1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine
SMILESCC(CCNC1CCCc2c1cnn2C)S(C)=O
InChIInChI=1S/C13H23N3OS/c1-10(18(3)17)7-8-14-12-5-4-6-13-11(12)9-15-16(13)2/h9-10,12,14H,4-8H2,1-3H3
InChIKeyIBUGAVQPXKURPT-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.54
Rot. Bonds5

About 1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine

1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 115894424) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID115894424
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine
SMILESCC(CCNC1CCCc2c1cnn2C)S(C)=O
InChIInChI=1S/C13H23N3OS/c1-10(18(3)17)7-8-14-12-5-4-6-13-11(12)9-15-16(13)2/h9-10,12,14H,4-8H2,1-3H3
InChIKeyIBUGAVQPXKURPT-UHFFFAOYSA-N
XLogP1.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-N-(2-methylsulfinylethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 115720859
2-methyl-5-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pentan-1-ol
CID 103905391
N-(2-ethylsulfinylethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 115719018
1-methyl-N-propyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254492
1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 81343385
N-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]ethyl]acetamide
CID 43254668
N-[3-(2-methoxyethoxy)propyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254676
1-methyl-N-(3-pyrazol-1-ylpropyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 115708690
1,1-dimethyl-3-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]ethyl]urea
CID 83117026
1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 103902482
N-[2-(4-chlorophenyl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254623
1-methyl-N-[(2-methylcyclopropyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 115694381

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of 1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine (CID 115894424) is 1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for 1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for 1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine is CC(CCNC1CCCc2c1cnn2C)S(C)=O.
What is the InChIKey of 1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is IBUGAVQPXKURPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-10(18(3)17)7-8-14-12-5-4-6-13-11(12)9-15-16(13)2/h9-10,12,14H,4-8H2,1-3H3.
What are the key properties of 1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine?
1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 269.41 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methylsulfinylbutyl)-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 115894424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).