N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine

C11H16ClN3S — CID 115642869

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1c(C)nn(C)c1Cl
InChIInChI=1S/C11H16ClN3S/c1-4-6-16-7-5-13-8-10-9(2)14-15(3)11(10)12/h1,13H,5-8H2,2-3H3
InChIKeyUZVBTJSJKQVKGU-UHFFFAOYSA-N
MW257.79 g/mol
LogP1.84
Rot. Bonds6

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 115642869) has the molecular formula C11H16ClN3S and a molecular weight of 257.79 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID115642869
Molecular FormulaC11H16ClN3S
Molecular Weight257.79 g/mol
Exact Mass257.08
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1c(C)nn(C)c1Cl
InChIInChI=1S/C11H16ClN3S/c1-4-6-16-7-5-13-8-10-9(2)14-15(3)11(10)12/h1,13H,5-8H2,2-3H3
InChIKeyUZVBTJSJKQVKGU-UHFFFAOYSA-N
XLogP1.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 106844376
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 115576208
N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115682744
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethoxypropan-1-amine
CID 115576209
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 115576248
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-N,N-diethylpropanamide
CID 115584824
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine
CID 115576261
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 113346290
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267627
N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 106426205
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
1-[[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]methyl]cycloheptan-1-ol
CID 111425320

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 115642869) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1c(C)nn(C)c1Cl.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is UZVBTJSJKQVKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3S/c1-4-6-16-7-5-13-8-10-9(2)14-15(3)11(10)12/h1,13H,5-8H2,2-3H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 257.79 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 115642869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).