[2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine

C12H14ClN3O2S — CID 165479602

IUPAC[2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
SMILESCS(=O)(=O)c1cnn(Cc2cccc(CN)c2Cl)c1
InChIInChI=1S/C12H14ClN3O2S/c1-19(17,18)11-6-15-16(8-11)7-10-4-2-3-9(5-14)12(10)13/h2-4,6,8H,5,7,14H2,1H3
InChIKeyJQCRBAYOEPOCEJ-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.45
Rot. Bonds4

About [2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine

[2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine (PubChem CID 165479602) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is [2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
PubChem CID165479602
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name[2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
SMILESCS(=O)(=O)c1cnn(Cc2cccc(CN)c2Cl)c1
InChIInChI=1S/C12H14ClN3O2S/c1-19(17,18)11-6-15-16(8-11)7-10-4-2-3-9(5-14)12(10)13/h2-4,6,8H,5,7,14H2,1H3
InChIKeyJQCRBAYOEPOCEJ-UHFFFAOYSA-N
XLogP1.45
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(4-methylsulfonylpyrazol-1-yl)methyl]furan-2-yl]methanamine
CID 165477574
4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole
CID 154786420
[3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
CID 165481482
3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
CID 165480925
[3-chloro-2-(4-methylsulfonylpyrazol-1-yl)-4-pyridinyl]methanamine
CID 165472906
4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
CID 165472918
2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline
CID 165472921
6-[(4-methylsulfonylpyrazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 165480007
1-[(2-fluorophenyl)methyl]pyrazole-4-sulfonamide
CID 79001284
[3-chloro-2-(4-methylsulfonylpyrazol-1-yl)phenyl]methanol
CID 165479622
(2R)-1-(4-methylsulfonylpyrazol-1-yl)propan-2-ol
CID 165472464
(2R)-1-(4-methylsulfonylpyrazol-1-yl)propan-2-amine
CID 165473094

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine?
The IUPAC name of [2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine (CID 165479602) is [2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine?
The canonical SMILES for [2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine is CS(=O)(=O)c1cnn(Cc2cccc(CN)c2Cl)c1.
What is the InChIKey of [2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine?
The InChIKey is JQCRBAYOEPOCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-19(17,18)11-6-15-16(8-11)7-10-4-2-3-9(5-14)12(10)13/h2-4,6,8H,5,7,14H2,1H3.
What are the key properties of [2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine?
[2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine has a molecular weight of 299.78 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 165479602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).