1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine

C12H22ClN3OS — CID 81194579

IUPAC1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine
SMILESCCc1nn(CC)c(CS(=O)CC(N)CC)c1Cl
InChIInChI=1S/C12H22ClN3OS/c1-4-9(14)7-18(17)8-11-12(13)10(5-2)15-16(11)6-3/h9H,4-8,14H2,1-3H3
InChIKeyJSEUDSWSPYTGDQ-UHFFFAOYSA-N
MW291.85 g/mol
LogP2.10
Rot. Bonds7

About 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine

1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine (PubChem CID 81194579) has the molecular formula C12H22ClN3OS and a molecular weight of 291.85 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine
PubChem CID81194579
Molecular FormulaC12H22ClN3OS
Molecular Weight291.85 g/mol
Exact Mass291.12
IUPAC Name1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine
SMILESCCc1nn(CC)c(CS(=O)CC(N)CC)c1Cl
InChIInChI=1S/C12H22ClN3OS/c1-4-9(14)7-18(17)8-11-12(13)10(5-2)15-16(11)6-3/h9H,4-8,14H2,1-3H3
InChIKeyJSEUDSWSPYTGDQ-UHFFFAOYSA-N
XLogP2.10
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine
CID 81189159
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid
CID 66113484
3-(4-chloro-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-amine
CID 79496363
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methylsulfonylbutan-2-amine
CID 105001433
5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline
CID 81185909
1-amino-3-(4-chloro-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116548422
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616081
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458608
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3,5-dichlorophenyl)ethanamine
CID 105001430
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-3-methylbutanamide
CID 106344866
4-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-3,3,4-trimethylpentan-2-one
CID 116573649
4-chloro-5-[[1-(1-chloroethyl)cyclopropyl]methyl]-1,3-diethylpyrazole
CID 106798368

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine?
The IUPAC name of 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine (CID 81194579) is 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine.
What is the SMILES notation for 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine?
The canonical SMILES for 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine is CCc1nn(CC)c(CS(=O)CC(N)CC)c1Cl.
What is the InChIKey of 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine?
The InChIKey is JSEUDSWSPYTGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3OS/c1-4-9(14)7-18(17)8-11-12(13)10(5-2)15-16(11)6-3/h9H,4-8,14H2,1-3H3.
What are the key properties of 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine?
1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine has a molecular weight of 291.85 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine is sourced from PubChem (CID 81194579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).