[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine

C12H20ClN3S — CID 83174569

IUPAC[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine
SMILESCCc1nn(C)c(CC2(CN)CCCS2)c1Cl
InChIInChI=1S/C12H20ClN3S/c1-3-9-11(13)10(16(2)15-9)7-12(8-14)5-4-6-17-12/h3-8,14H2,1-2H3
InChIKeyBZPWPAUEQSEBOZ-UHFFFAOYSA-N
MW273.83 g/mol
LogP2.40
Rot. Bonds4

About [2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine

[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine (PubChem CID 83174569) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is [2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine.

Molecular Properties

Compound Name[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine
PubChem CID83174569
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC Name[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine
SMILESCCc1nn(C)c(CC2(CN)CCCS2)c1Cl
InChIInChI=1S/C12H20ClN3S/c1-3-9-11(13)10(16(2)15-9)7-12(8-14)5-4-6-17-12/h3-8,14H2,1-2H3
InChIKeyBZPWPAUEQSEBOZ-UHFFFAOYSA-N
XLogP2.40
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol
CID 79949556
[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine
CID 83173761
4-chloro-5-[(2-cyclopropylpyrrolidin-2-yl)methyl]-3-ethyl-1-methylpyrazole
CID 66466493
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
[4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]methanol
CID 66026319
N-[[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclopropyl]methyl]cyclopropanamine
CID 66023800
5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)pent-3-en-1-amine
CID 79592250
5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole
CID 116540540
1-[1-amino-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethyl]-N,N-dimethylcyclohexan-1-amine
CID 79062504
[3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 66058600
N'-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79661884
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclopentyl)ethanamine
CID 116761589

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine?
The IUPAC name of [2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine (CID 83174569) is [2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine.
What is the SMILES notation for [2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine?
The canonical SMILES for [2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine is CCc1nn(C)c(CC2(CN)CCCS2)c1Cl.
What is the InChIKey of [2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine?
The InChIKey is BZPWPAUEQSEBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3S/c1-3-9-11(13)10(16(2)15-9)7-12(8-14)5-4-6-17-12/h3-8,14H2,1-2H3.
What are the key properties of [2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine?
[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine has a molecular weight of 273.83 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine is sourced from PubChem (CID 83174569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).