1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine

C12H22ClN3S — CID 105160040

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine
SMILESCCn1nc(C)c(Cl)c1CC(CCSC)NC
InChIInChI=1S/C12H22ClN3S/c1-5-16-11(12(13)9(2)15-16)8-10(14-3)6-7-17-4/h10,14H,5-8H2,1-4H3
InChIKeyXRGJKCDUVMAJEE-UHFFFAOYSA-N
MW275.85 g/mol
LogP2.75
Rot. Bonds7

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine (PubChem CID 105160040) has the molecular formula C12H22ClN3S and a molecular weight of 275.85 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine
PubChem CID105160040
Molecular FormulaC12H22ClN3S
Molecular Weight275.85 g/mol
Exact Mass275.12
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine
SMILESCCn1nc(C)c(Cl)c1CC(CCSC)NC
InChIInChI=1S/C12H22ClN3S/c1-5-16-11(12(13)9(2)15-16)8-10(14-3)6-7-17-4/h10,14H,5-8H2,1-4H3
InChIKeyXRGJKCDUVMAJEE-UHFFFAOYSA-N
XLogP2.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.85
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfanylpropan-2-yl]hydrazine
CID 105213762
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660573
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-methylpropan-2-amine
CID 103546885
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215626
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
CID 116661541
4-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,2,3-trimethylbutan-1-amine
CID 81015787
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 104998803
[3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-yl]hydrazine
CID 105264979
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxy-N,3-dimethylbutan-2-amine
CID 116726552
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)hexan-2-amine
CID 79411894
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051152
[1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propoxypropan-2-yl]hydrazine
CID 105209898

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine (CID 105160040) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine is CCn1nc(C)c(Cl)c1CC(CCSC)NC.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine?
The InChIKey is XRGJKCDUVMAJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3S/c1-5-16-11(12(13)9(2)15-16)8-10(14-3)6-7-17-4/h10,14H,5-8H2,1-4H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine has a molecular weight of 275.85 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 105160040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).