4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine

C11H18ClN3S — CID 83196814

IUPAC4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine
SMILESCCn1nc(C)c(Cl)c1CC1CSCC1N
InChIInChI=1S/C11H18ClN3S/c1-3-15-10(11(12)7(2)14-15)4-8-5-16-6-9(8)13/h8-9H,3-6,13H2,1-2H3
InChIKeyLKAUKSMWFKLXAI-UHFFFAOYSA-N
MW259.81 g/mol
LogP2.10
Rot. Bonds3

About 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine

4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine (PubChem CID 83196814) has the molecular formula C11H18ClN3S and a molecular weight of 259.81 g/mol. Its IUPAC name is 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound Name4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine
PubChem CID83196814
Molecular FormulaC11H18ClN3S
Molecular Weight259.81 g/mol
Exact Mass259.09
IUPAC Name4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine
SMILESCCn1nc(C)c(Cl)c1CC1CSCC1N
InChIInChI=1S/C11H18ClN3S/c1-3-15-10(11(12)7(2)14-15)4-8-5-16-6-9(8)13/h8-9H,3-6,13H2,1-2H3
InChIKeyLKAUKSMWFKLXAI-UHFFFAOYSA-N
XLogP2.10
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.81
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine
CID 106468967
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]thiolan-3-amine
CID 83196381
N-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81026860
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-ethyloxan-4-amine
CID 106469312
4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine
CID 83196510
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine
CID 79962616
4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine
CID 83196417
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methoxycyclobutan-1-ol
CID 106823582
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclobutan-1-ol
CID 79081888
4-chloro-1-ethyl-3-methyl-5-[2-(oxiran-2-yl)ethyl]pyrazole
CID 115410517
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one
CID 104679197
4-chloro-1-ethyl-5-[(3-ethylazetidin-3-yl)methyl]-3-methylpyrazole
CID 79452376

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine?
The IUPAC name of 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine (CID 83196814) is 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine.
What is the SMILES notation for 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine?
The canonical SMILES for 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine is CCn1nc(C)c(Cl)c1CC1CSCC1N.
What is the InChIKey of 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine?
The InChIKey is LKAUKSMWFKLXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3S/c1-3-15-10(11(12)7(2)14-15)4-8-5-16-6-9(8)13/h8-9H,3-6,13H2,1-2H3.
What are the key properties of 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine?
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine has a molecular weight of 259.81 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 83196814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).