[3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine

C15H17N3S — CID 62447588

IUPAC[3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
SMILESCc1cc(C)n(Cc2c(CN)sc3ccccc23)n1
InChIInChI=1S/C15H17N3S/c1-10-7-11(2)18(17-10)9-13-12-5-3-4-6-14(12)19-15(13)8-16/h3-7H,8-9,16H2,1-2H3
InChIKeyUNBYQCHLKTVFBK-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.22
Rot. Bonds3

About [3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine

[3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 62447588) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is [3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
PubChem CID62447588
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name[3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
SMILESCc1cc(C)n(Cc2c(CN)sc3ccccc23)n1
InChIInChI=1S/C15H17N3S/c1-10-7-11(2)18(17-10)9-13-12-5-3-4-6-14(12)19-15(13)8-16/h3-7H,8-9,16H2,1-2H3
InChIKeyUNBYQCHLKTVFBK-UHFFFAOYSA-N
XLogP3.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine (CID 62447588) is [3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine is Cc1cc(C)n(Cc2c(CN)sc3ccccc23)n1.
What is the InChIKey of [3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is UNBYQCHLKTVFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-10-7-11(2)18(17-10)9-13-12-5-3-4-6-14(12)19-15(13)8-16/h3-7H,8-9,16H2,1-2H3.
What are the key properties of [3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
[3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 271.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 62447588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).