4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine

C12H21N3S — CID 83196824

IUPAC4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine
SMILESCCn1nc(C)cc1CC1CSCC1NC
InChIInChI=1S/C12H21N3S/c1-4-15-11(5-9(2)14-15)6-10-7-16-8-12(10)13-3/h5,10,12-13H,4,6-8H2,1-3H3
InChIKeyUSACJUKYAVRXKS-UHFFFAOYSA-N
MW239.39 g/mol
LogP1.70
Rot. Bonds4

About 4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine

4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine (PubChem CID 83196824) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound Name4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine
PubChem CID83196824
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine
SMILESCCn1nc(C)cc1CC1CSCC1NC
InChIInChI=1S/C12H21N3S/c1-4-15-11(5-9(2)14-15)6-10-7-16-8-12(10)13-3/h5,10,12-13H,4,6-8H2,1-3H3
InChIKeyUSACJUKYAVRXKS-UHFFFAOYSA-N
XLogP1.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine?
The IUPAC name of 4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine (CID 83196824) is 4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine.
What is the SMILES notation for 4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine?
The canonical SMILES for 4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine is CCn1nc(C)cc1CC1CSCC1NC.
What is the InChIKey of 4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine?
The InChIKey is USACJUKYAVRXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-4-15-11(5-9(2)14-15)6-10-7-16-8-12(10)13-3/h5,10,12-13H,4,6-8H2,1-3H3.
What are the key properties of 4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine?
4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine has a molecular weight of 239.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 83196824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).