1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine

C12H13N3S — CID 79222952

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine
SMILESNc1ccn(CC2Cc3ccccc3S2)n1
InChIInChI=1S/C12H13N3S/c13-12-5-6-15(14-12)8-10-7-9-3-1-2-4-11(9)16-10/h1-6,10H,7-8H2,(H2,13,14)
InChIKeyMKGRGVPSLBYZDB-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.18
Rot. Bonds2

About 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine (PubChem CID 79222952) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine
PubChem CID79222952
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine
SMILESNc1ccn(CC2Cc3ccccc3S2)n1
InChIInChI=1S/C12H13N3S/c13-12-5-6-15(14-12)8-10-7-9-3-1-2-4-11(9)16-10/h1-6,10H,7-8H2,(H2,13,14)
InChIKeyMKGRGVPSLBYZDB-UHFFFAOYSA-N
XLogP2.18
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine (CID 79222952) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine is Nc1ccn(CC2Cc3ccccc3S2)n1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine?
The InChIKey is MKGRGVPSLBYZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c13-12-5-6-15(14-12)8-10-7-9-3-1-2-4-11(9)16-10/h1-6,10H,7-8H2,(H2,13,14).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine has a molecular weight of 231.32 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine is sourced from PubChem (CID 79222952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).