methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride

C19H25ClN4O3S — CID 120931269

IUPACmethyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
SMILESCOC(=O)CSCc1cccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.Cl
InChIInChI=1S/C19H24N4O3S.ClH/c1-23-10-14(7-21-23)16-8-20-9-17(16)19(25)22-15-5-3-4-13(6-15)11-27-12-18(24)26-2;/h3-7,10,16-17,20H,8-9,11-12H2,1-2H3,(H,22,25);1H/t16-,17+;/m1./s1
InChIKeyQOSVHTKJJLZGDH-PPPUBMIESA-N
MW424.95 g/mol
LogP2.19
Rot. Bonds7

About methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride

methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride (PubChem CID 120931269) has the molecular formula C19H25ClN4O3S and a molecular weight of 424.95 g/mol. Its IUPAC name is methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
PubChem CID120931269
Molecular FormulaC19H25ClN4O3S
Molecular Weight424.95 g/mol
Exact Mass424.13
IUPAC Namemethyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
SMILESCOC(=O)CSCc1cccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.Cl
InChIInChI=1S/C19H24N4O3S.ClH/c1-23-10-14(7-21-23)16-8-20-9-17(16)19(25)22-15-5-3-4-13(6-15)11-27-12-18(24)26-2;/h3-7,10,16-17,20H,8-9,11-12H2,1-2H3,(H,22,25);1H/t16-,17+;/m1./s1
InChIKeyQOSVHTKJJLZGDH-PPPUBMIESA-N
XLogP2.19
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride with MolForge

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Related Compounds

(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 120939332
ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride
CID 120919798
methyl 2-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]acetate;hydrochloride
CID 120922724
(3R,4S)-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928365
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923349
methyl 3-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]propanoate;hydrochloride
CID 120929467
methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate
CID 119775567
(3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940680
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120931999
(3R,4S)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride (CID 120931269) is methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride is COC(=O)CSCc1cccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.Cl.
What is the InChIKey of methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride?
The InChIKey is QOSVHTKJJLZGDH-PPPUBMIESA-N. The full InChI is InChI=1S/C19H24N4O3S.ClH/c1-23-10-14(7-21-23)16-8-20-9-17(16)19(25)22-15-5-3-4-13(6-15)11-27-12-18(24)26-2;/h3-7,10,16-17,20H,8-9,11-12H2,1-2H3,(H,22,25);1H/t16-,17+;/m1./s1.
What are the key properties of methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride?
methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride has a molecular weight of 424.95 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride is sourced from PubChem (CID 120931269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).