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

C13H16BrN3S — CID 43435424

IUPACN-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1ccc(Br)s1
InChIInChI=1S/C13H16BrN3S/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
InChIKeyAOMHDOKLJKELDQ-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.41
Rot. Bonds3

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

N-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 43435424) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID43435424
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1ccc(Br)s1
InChIInChI=1S/C13H16BrN3S/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
InChIKeyAOMHDOKLJKELDQ-UHFFFAOYSA-N
XLogP3.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 72145003
N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43435383
1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 43435398
1-methyl-N-[(3-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 43435410
1-methyl-N-[(5-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 43435419
N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43435425
1-benzyl-N-[(5-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 45881588
1-ethyl-N-[(5-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 72124368
N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 84588265
N-[(5-bromothiophen-2-yl)methyl]-1H-indazol-6-amine
CID 6456381
1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine;hydrochloride
CID 45818240
1-methyl-N-[(3-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine;hydrochloride
CID 45818242

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (CID 43435424) is N-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is Cn1ncc2c1CCCC2NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is AOMHDOKLJKELDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/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-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
N-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 326.26 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 43435424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).