[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C15H21ClN4O2S — CID 120765647

IUPAC[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cn1
InChIInChI=1S/C15H20N4O2S.ClH/c1-18-10-14(8-17-18)22(20,21)19-9-13(7-16)15(11-19)12-5-3-2-4-6-12;/h2-6,8,10,13,15H,7,9,11,16H2,1H3;1H/t13-,15+;/m1./s1
InChIKeyRLFBUPVLSAUUKI-PBCQUBLHSA-N
MW356.88 g/mol
LogP1.20
Rot. Bonds4

About [(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120765647) has the molecular formula C15H21ClN4O2S and a molecular weight of 356.88 g/mol. Its IUPAC name is [(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120765647
Molecular FormulaC15H21ClN4O2S
Molecular Weight356.88 g/mol
Exact Mass356.11
IUPAC Name[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cn1
InChIInChI=1S/C15H20N4O2S.ClH/c1-18-10-14(8-17-18)22(20,21)19-9-13(7-16)15(11-19)12-5-3-2-4-6-12;/h2-6,8,10,13,15H,7,9,11,16H2,1H3;1H/t13-,15+;/m1./s1
InChIKeyRLFBUPVLSAUUKI-PBCQUBLHSA-N
XLogP1.20
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766131
[(3R,4R)-4-phenyl-1-(1-phenylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 120766302
[(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765975
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120876823
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739
1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride
CID 120765905
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120765702
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
[(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120765940

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120765647) is [(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.Cn1cc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cn1.
What is the InChIKey of [(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is RLFBUPVLSAUUKI-PBCQUBLHSA-N. The full InChI is InChI=1S/C15H20N4O2S.ClH/c1-18-10-14(8-17-18)22(20,21)19-9-13(7-16)15(11-19)12-5-3-2-4-6-12;/h2-6,8,10,13,15H,7,9,11,16H2,1H3;1H/t13-,15+;/m1./s1.
What are the key properties of [(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 356.88 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120765647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).