[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone

C18H24N4O3S — CID 124592612

IUPAC[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone
SMILESC[C@H]1CCCN(C(=O)c2cnn(-c3ccccc3S(C)(=O)=O)c2)[C@@H]1CN
InChIInChI=1S/C18H24N4O3S/c1-13-6-5-9-21(16(13)10-19)18(23)14-11-20-22(12-14)15-7-3-4-8-17(15)26(2,24)25/h3-4,7-8,11-13,16H,5-6,9-10,19H2,1-2H3/t13-,16+/m0/s1
InChIKeyZQPNJKYUBDFZLE-XJKSGUPXSA-N
MW376.48 g/mol
LogP1.48
Rot. Bonds4

About [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone

[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone (PubChem CID 124592612) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone
PubChem CID124592612
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone
SMILESC[C@H]1CCCN(C(=O)c2cnn(-c3ccccc3S(C)(=O)=O)c2)[C@@H]1CN
InChIInChI=1S/C18H24N4O3S/c1-13-6-5-9-21(16(13)10-19)18(23)14-11-20-22(12-14)15-7-3-4-8-17(15)26(2,24)25/h3-4,7-8,11-13,16H,5-6,9-10,19H2,1-2H3/t13-,16+/m0/s1
InChIKeyZQPNJKYUBDFZLE-XJKSGUPXSA-N
XLogP1.48
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-(methylamino)piperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone
CID 124575218
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
CID 124592514
4-[(2R,3S)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide
CID 124696949
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119597371
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 124592696
5-[(2R,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]pyridine-2-carboxamide
CID 124592813
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
CID 95357666
3-[2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide;hydrochloride
CID 119597231
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705006
[2-(aminomethyl)-3-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone
CID 103807129
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119597279
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 131737123

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone?
The IUPAC name of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone (CID 124592612) is [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone is C[C@H]1CCCN(C(=O)c2cnn(-c3ccccc3S(C)(=O)=O)c2)[C@@H]1CN.
What is the InChIKey of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone?
The InChIKey is ZQPNJKYUBDFZLE-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-13-6-5-9-21(16(13)10-19)18(23)14-11-20-22(12-14)15-7-3-4-8-17(15)26(2,24)25/h3-4,7-8,11-13,16H,5-6,9-10,19H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone?
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone has a molecular weight of 376.48 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 124592612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).