5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine

C12H13N3S — CID 117334795

IUPAC5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine
SMILESCC1Cc2cc(-c3cc(N)n[nH]3)ccc2S1
InChIInChI=1S/C12H13N3S/c1-7-4-9-5-8(2-3-11(9)16-7)10-6-12(13)15-14-10/h2-3,5-7H,4H2,1H3,(H3,13,14,15)
InChIKeyPHHZAAPEVPARIU-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.70
Rot. Bonds1

About 5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine

5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine (PubChem CID 117334795) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine
PubChem CID117334795
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine
SMILESCC1Cc2cc(-c3cc(N)n[nH]3)ccc2S1
InChIInChI=1S/C12H13N3S/c1-7-4-9-5-8(2-3-11(9)16-7)10-6-12(13)15-14-10/h2-3,5-7H,4H2,1H3,(H3,13,14,15)
InChIKeyPHHZAAPEVPARIU-UHFFFAOYSA-N
XLogP2.70
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine (CID 117334795) is 5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine is CC1Cc2cc(-c3cc(N)n[nH]3)ccc2S1.
What is the InChIKey of 5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine?
The InChIKey is PHHZAAPEVPARIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-7-4-9-5-8(2-3-11(9)16-7)10-6-12(13)15-14-10/h2-3,5-7H,4H2,1H3,(H3,13,14,15).
What are the key properties of 5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine?
5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine has a molecular weight of 231.32 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 117334795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).