4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine

C12H13N3S — CID 117334800

IUPAC4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1ccccc1C1CSC1
InChIInChI=1S/C12H13N3S/c13-12-11(5-14-15-12)10-4-2-1-3-9(10)8-6-16-7-8/h1-5,8H,6-7H2,(H3,13,14,15)
InChIKeyJHAGMNUOTIJUCO-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.49
Rot. Bonds2

About 4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine

4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine (PubChem CID 117334800) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine
PubChem CID117334800
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1ccccc1C1CSC1
InChIInChI=1S/C12H13N3S/c13-12-11(5-14-15-12)10-4-2-1-3-9(10)8-6-16-7-8/h1-5,8H,6-7H2,(H3,13,14,15)
InChIKeyJHAGMNUOTIJUCO-UHFFFAOYSA-N
XLogP2.49
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine (CID 117334800) is 4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine is Nc1[nH]ncc1-c1ccccc1C1CSC1.
What is the InChIKey of 4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine?
The InChIKey is JHAGMNUOTIJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c13-12-11(5-14-15-12)10-4-2-1-3-9(10)8-6-16-7-8/h1-5,8H,6-7H2,(H3,13,14,15).
What are the key properties of 4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine?
4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine has a molecular weight of 231.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(thietan-3-yl)phenyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 117334800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).