1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine

C12H22ClN3O2S — CID 105001433

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine
SMILESCCc1nn(CC)c(CC(N)C(C)S(C)(=O)=O)c1Cl
InChIInChI=1S/C12H22ClN3O2S/c1-5-10-12(13)11(16(6-2)15-10)7-9(14)8(3)19(4,17)18/h8-9H,5-7,14H2,1-4H3
InChIKeyCMPXQUXDCMZPMN-UHFFFAOYSA-N
MW307.85 g/mol
LogP1.42
Rot. Bonds6

About 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine

1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine (PubChem CID 105001433) has the molecular formula C12H22ClN3O2S and a molecular weight of 307.85 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine
PubChem CID105001433
Molecular FormulaC12H22ClN3O2S
Molecular Weight307.85 g/mol
Exact Mass307.11
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine
SMILESCCc1nn(CC)c(CC(N)C(C)S(C)(=O)=O)c1Cl
InChIInChI=1S/C12H22ClN3O2S/c1-5-10-12(13)11(16(6-2)15-10)7-9(14)8(3)19(4,17)18/h8-9H,5-7,14H2,1-4H3
InChIKeyCMPXQUXDCMZPMN-UHFFFAOYSA-N
XLogP1.42
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616081
3-(4-chloro-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-amine
CID 79496363
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3,5-dichlorophenyl)ethanamine
CID 105001430
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79062885
1-(7-bicyclo[4.1.0]heptanyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanamine
CID 105001490
4-chloro-5-[[1-(1-chloroethyl)cyclopropyl]methyl]-1,3-diethylpyrazole
CID 106798368
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(4-methylthiadiazol-5-yl)ethanamine
CID 105161548
[1-(4-chloro-1,3-diethylpyrazol-5-yl)-3,3-dimethylpentan-2-yl]hydrazine
CID 105318284
1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine
CID 81194579
[3-(4-chloro-1,3-diethylpyrazol-5-yl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 105246172
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 105001407
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine
CID 107102651

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine (CID 105001433) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine is CCc1nn(CC)c(CC(N)C(C)S(C)(=O)=O)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine?
The InChIKey is CMPXQUXDCMZPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O2S/c1-5-10-12(13)11(16(6-2)15-10)7-9(14)8(3)19(4,17)18/h8-9H,5-7,14H2,1-4H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine has a molecular weight of 307.85 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 105001433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).