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

C13H16ClN3S — CID 43435383

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1ccc(Cl)s1
InChIInChI=1S/C13H16ClN3S/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
InChIKeyFPEOLOKJTQLCHX-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.30
Rot. Bonds3

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

N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 43435383) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID43435383
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1ccc(Cl)s1
InChIInChI=1S/C13H16ClN3S/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
InChIKeyFPEOLOKJTQLCHX-UHFFFAOYSA-N
XLogP3.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (CID 43435383) is N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is Cn1ncc2c1CCCC2NCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is FPEOLOKJTQLCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/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-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 281.81 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 43435383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).