N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine

C12H21N3S — CID 115674407

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine
SMILESCCn1nc(C)c(CNC2CCSC2)c1C
InChIInChI=1S/C12H21N3S/c1-4-15-10(3)12(9(2)14-15)7-13-11-5-6-16-8-11/h11,13H,4-8H2,1-3H3
InChIKeyRXJDOSRTCHSKND-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.11
Rot. Bonds4

About N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine (PubChem CID 115674407) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine
PubChem CID115674407
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine
SMILESCCn1nc(C)c(CNC2CCSC2)c1C
InChIInChI=1S/C12H21N3S/c1-4-15-10(3)12(9(2)14-15)7-13-11-5-6-16-8-11/h11,13H,4-8H2,1-3H3
InChIKeyRXJDOSRTCHSKND-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amine
CID 7022224
(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methanamine
CID 16394814
2-(3,4,5-Trimethylpyrazol-1-yl)propan-1-amine
CID 6492579
N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 23005746
N-methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)methanamine
CID 579620
(3,5-Dimethyl-1-propyl-1H-pyrazol-4-YL)methylamine
CID 19620896
[(1-Isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
CID 23005637
pentyl[(trimethyl-1H-pyrazol-4-yl)methyl]amine
CID 28612057
[(3,5-Dimethyl-1-propyl-1H-pyrazol-4-YL)methyl]-amine hydrochloride
CID 54758992
2-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine
CID 23005867
N-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propyl]cyclohexanamine
CID 62566633
(3S)-2,2-dimethyl-1,1-dioxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thietan-3-amine
CID 132349080

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine (CID 115674407) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine is CCn1nc(C)c(CNC2CCSC2)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine?
The InChIKey is RXJDOSRTCHSKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-4-15-10(3)12(9(2)14-15)7-13-11-5-6-16-8-11/h11,13H,4-8H2,1-3H3.
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine has a molecular weight of 239.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 115674407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).