(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C17H24ClN5O3S — CID 120922524

IUPAC(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1NS(C)(=O)=O.Cl
InChIInChI=1S/C17H23N5O3S.ClH/c1-11-4-5-13(6-16(11)21-26(3,24)25)20-17(23)15-9-18-8-14(15)12-7-19-22(2)10-12;/h4-7,10,14-15,18,21H,8-9H2,1-3H3,(H,20,23);1H/t14-,15+;/m1./s1
InChIKeyUBVLFIMLFSGIRX-LIOBNPLQSA-N
MW413.93 g/mol
LogP1.46
Rot. Bonds5

About (3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120922524) has the molecular formula C17H24ClN5O3S and a molecular weight of 413.93 g/mol. Its IUPAC name is (3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120922524
Molecular FormulaC17H24ClN5O3S
Molecular Weight413.93 g/mol
Exact Mass413.13
IUPAC Name(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1NS(C)(=O)=O.Cl
InChIInChI=1S/C17H23N5O3S.ClH/c1-11-4-5-13(6-16(11)21-26(3,24)25)20-17(23)15-9-18-8-14(15)12-7-19-22(2)10-12;/h4-7,10,14-15,18,21H,8-9H2,1-3H3,(H,20,23);1H/t14-,15+;/m1./s1
InChIKeyUBVLFIMLFSGIRX-LIOBNPLQSA-N
XLogP1.46
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919251
(3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917039
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940718
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide
CID 120928327
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921725
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
(3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120931895
(3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939748

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120922524) is (3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1NS(C)(=O)=O.Cl.
What is the InChIKey of (3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is UBVLFIMLFSGIRX-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H23N5O3S.ClH/c1-11-4-5-13(6-16(11)21-26(3,24)25)20-17(23)15-9-18-8-14(15)12-7-19-22(2)10-12;/h4-7,10,14-15,18,21H,8-9H2,1-3H3,(H,20,23);1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 413.93 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120922524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).