N-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine

C13H16BrN3S — CID 43435382

IUPACN-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1csc(Br)c1
InChIInChI=1S/C13H16BrN3S/c1-17-12-4-2-3-11(10(12)7-16-17)15-6-9-5-13(14)18-8-9/h5,7-8,11,15H,2-4,6H2,1H3
InChIKeyPWMPPJJSCGTBSY-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.41
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine

N-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 43435382) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID43435382
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1csc(Br)c1
InChIInChI=1S/C13H16BrN3S/c1-17-12-4-2-3-11(10(12)7-16-17)15-6-9-5-13(14)18-8-9/h5,7-8,11,15H,2-4,6H2,1H3
InChIKeyPWMPPJJSCGTBSY-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

(4R)-N-[(5-bromothiophen-3-yl)methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 95778566
1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 60811691
N-[(4-bromophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43435391
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
2,6-dimethyl-4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
CID 43435407
(4R)-N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38059936
1-methyl-N-(naphthalen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 86776407
1-methyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 47350095
N-[[4-(dimethylamino)phenyl]methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43247635
1-methyl-N-[(2,4,5-trifluorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 103792573
N-[(5-bromofuran-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43727339

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (CID 43435382) is N-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is Cn1ncc2c1CCCC2NCc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is PWMPPJJSCGTBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-17-12-4-2-3-11(10(12)7-16-17)15-6-9-5-13(14)18-8-9/h5,7-8,11,15H,2-4,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
N-[(5-bromothiophen-3-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-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 43435382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).