1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine

C11H20ClN3OS — CID 81189159

IUPAC1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine
SMILESCCc1nn(C)c(CS(=O)CC(N)CC)c1Cl
InChIInChI=1S/C11H20ClN3OS/c1-4-8(13)6-17(16)7-10-11(12)9(5-2)14-15(10)3/h8H,4-7,13H2,1-3H3
InChIKeyNFYFNNJRGFJOTJ-UHFFFAOYSA-N
MW277.82 g/mol
LogP1.62
Rot. Bonds6

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

1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine (PubChem CID 81189159) has the molecular formula C11H20ClN3OS and a molecular weight of 277.82 g/mol. Its IUPAC name is 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine
PubChem CID81189159
Molecular FormulaC11H20ClN3OS
Molecular Weight277.82 g/mol
Exact Mass277.10
IUPAC Name1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine
SMILESCCc1nn(C)c(CS(=O)CC(N)CC)c1Cl
InChIInChI=1S/C11H20ClN3OS/c1-4-8(13)6-17(16)7-10-11(12)9(5-2)14-15(10)3/h8H,4-7,13H2,1-3H3
InChIKeyNFYFNNJRGFJOTJ-UHFFFAOYSA-N
XLogP1.62
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine
CID 81194579
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
CID 105355535
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093475
(2R)-2-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702822
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-N-methylpentan-2-amine
CID 116715572
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 104998501
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-ethoxyhexan-2-amine
CID 116717592
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603768
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(2-methoxyethoxy)butan-2-amine
CID 102927949
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one
CID 116606780
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215619

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine?
The IUPAC name of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine (CID 81189159) is 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine.
What is the SMILES notation for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine?
The canonical SMILES for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine is CCc1nn(C)c(CS(=O)CC(N)CC)c1Cl.
What is the InChIKey of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine?
The InChIKey is NFYFNNJRGFJOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3OS/c1-4-8(13)6-17(16)7-10-11(12)9(5-2)14-15(10)3/h8H,4-7,13H2,1-3H3.
What are the key properties of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine?
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine has a molecular weight of 277.82 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]butan-2-amine is sourced from PubChem (CID 81189159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).