5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine

C16H17N3S — CID 172705688

IUPAC5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine
SMILESCc1sc(-c2cnn(Cc3ccccc3)c2C)cc1N
InChIInChI=1S/C16H17N3S/c1-11-14(16-8-15(17)12(2)20-16)9-18-19(11)10-13-6-4-3-5-7-13/h3-9H,10,17H2,1-2H3
InChIKeyDOAPXFWCISNOQJ-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.86
Rot. Bonds3

About 5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine

5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine (PubChem CID 172705688) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine.

Molecular Properties

Compound Name5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine
PubChem CID172705688
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine
SMILESCc1sc(-c2cnn(Cc3ccccc3)c2C)cc1N
InChIInChI=1S/C16H17N3S/c1-11-14(16-8-15(17)12(2)20-16)9-18-19(11)10-13-6-4-3-5-7-13/h3-9H,10,17H2,1-2H3
InChIKeyDOAPXFWCISNOQJ-UHFFFAOYSA-N
XLogP3.86
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine?
The IUPAC name of 5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine (CID 172705688) is 5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine.
What is the SMILES notation for 5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine?
The canonical SMILES for 5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine is Cc1sc(-c2cnn(Cc3ccccc3)c2C)cc1N.
What is the InChIKey of 5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine?
The InChIKey is DOAPXFWCISNOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-11-14(16-8-15(17)12(2)20-16)9-18-19(11)10-13-6-4-3-5-7-13/h3-9H,10,17H2,1-2H3.
What are the key properties of 5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine?
5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine has a molecular weight of 283.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-5-methylpyrazol-4-yl)-2-methylthiophen-3-amine is sourced from PubChem (CID 172705688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).