N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine

C13H16BrN3O — CID 43727339

IUPACN-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1ccc(Br)o1
InChIInChI=1S/C13H16BrN3O/c1-17-12-4-2-3-11(10(12)8-16-17)15-7-9-5-6-13(14)18-9/h5-6,8,11,15H,2-4,7H2,1H3
InChIKeyPTXFOWJUAQUZLS-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.94
Rot. Bonds3

About N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine

N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 43727339) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID43727339
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1ccc(Br)o1
InChIInChI=1S/C13H16BrN3O/c1-17-12-4-2-3-11(10(12)8-16-17)15-7-9-5-6-13(14)18-9/h5-6,8,11,15H,2-4,7H2,1H3
InChIKeyPTXFOWJUAQUZLS-UHFFFAOYSA-N
XLogP2.94
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 43787465
5-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]furan-2-carboxylic acid
CID 63316834
N-[(4-bromophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43435391
N-(1-benzofuran-2-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43435422
N-[1-(5-bromofuran-2-yl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 104652571
N-benzyl-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43247637
1-methyl-N-(1,3-thiazol-5-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 55110101
2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
CID 61391448
N-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43435382
1-methyl-N-propyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254492
N-[[4-(dimethylamino)phenyl]methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43247635
4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol
CID 103953173

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (CID 43727339) is N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is Cn1ncc2c1CCCC2NCc1ccc(Br)o1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is PTXFOWJUAQUZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-17-12-4-2-3-11(10(12)8-16-17)15-7-9-5-6-13(14)18-9/h5-6,8,11,15H,2-4,7H2,1H3.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 310.19 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 43727339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).