1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine

C10H18ClN3O2S — CID 81194141

IUPAC1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C10H18ClN3O2S/c1-4-8(12)5-17(15,16)6-9-10(11)7(2)13-14(9)3/h8H,4-6,12H2,1-3H3
InChIKeyBWSMSPGTOAEZPR-UHFFFAOYSA-N
MW279.79 g/mol
LogP1.03
Rot. Bonds5

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

1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine (PubChem CID 81194141) has the molecular formula C10H18ClN3O2S and a molecular weight of 279.79 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine
PubChem CID81194141
Molecular FormulaC10H18ClN3O2S
Molecular Weight279.79 g/mol
Exact Mass279.08
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C10H18ClN3O2S/c1-4-8(12)5-17(15,16)6-9-10(11)7(2)13-14(9)3/h8H,4-6,12H2,1-3H3
InChIKeyBWSMSPGTOAEZPR-UHFFFAOYSA-N
XLogP1.03
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine
CID 81194138
1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine
CID 104996704
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid
CID 105354692
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616317
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
CID 116608588
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]butan-1-ol
CID 66057532
O-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]hydroxylamine
CID 79427033
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methoxy-4-methylpentan-2-amine
CID 103027416
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 79059856
(2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid
CID 107773689
2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine
CID 80667336
[1-butan-2-ylsulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-yl]hydrazine
CID 105227300

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine (CID 81194141) is 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine is CCC(N)CS(=O)(=O)Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine?
The InChIKey is BWSMSPGTOAEZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O2S/c1-4-8(12)5-17(15,16)6-9-10(11)7(2)13-14(9)3/h8H,4-6,12H2,1-3H3.
What are the key properties of 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine?
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine has a molecular weight of 279.79 g/mol, XLogP of 1.03, 5 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-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 81194141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).