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

C13H16BrN3S — CID 43435425

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1cc(Br)cs1
InChIInChI=1S/C13H16BrN3S/c1-17-13-4-2-3-12(11(13)7-16-17)15-6-10-5-9(14)8-18-10/h5,7-8,12,15H,2-4,6H2,1H3
InChIKeyGNCNTWKFFYLTQO-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.41
Rot. Bonds3

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

N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 43435425) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID43435425
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1cc(Br)cs1
InChIInChI=1S/C13H16BrN3S/c1-17-13-4-2-3-12(11(13)7-16-17)15-6-10-5-9(14)8-18-10/h5,7-8,12,15H,2-4,6H2,1H3
InChIKeyGNCNTWKFFYLTQO-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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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (CID 43435425) is N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is Cn1ncc2c1CCCC2NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is GNCNTWKFFYLTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-17-13-4-2-3-12(11(13)7-16-17)15-6-10-5-9(14)8-18-10/h5,7-8,12,15H,2-4,6H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
N-[(4-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-[(4-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 43435425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).