(3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C19H23ClN6OS — CID 120929059

IUPAC(3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccccc2Sc2nccn2C)cn1
InChIInChI=1S/C19H22N6OS.ClH/c1-24-8-7-21-19(24)27-17-6-4-3-5-16(17)23-18(26)15-11-20-10-14(15)13-9-22-25(2)12-13;/h3-9,12,14-15,20H,10-11H2,1-2H3,(H,23,26);1H/t14-,15+;/m1./s1
InChIKeyGNVDJJIVDWLYKK-LIOBNPLQSA-N
MW418.95 g/mol
LogP2.67
Rot. Bonds5

About (3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120929059) has the molecular formula C19H23ClN6OS and a molecular weight of 418.95 g/mol. Its IUPAC name is (3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120929059
Molecular FormulaC19H23ClN6OS
Molecular Weight418.95 g/mol
Exact Mass418.13
IUPAC Name(3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccccc2Sc2nccn2C)cn1
InChIInChI=1S/C19H22N6OS.ClH/c1-24-8-7-21-19(24)27-17-6-4-3-5-16(17)23-18(26)15-11-20-10-14(15)13-9-22-25(2)12-13;/h3-9,12,14-15,20H,10-11H2,1-2H3,(H,23,26);1H/t14-,15+;/m1./s1
InChIKeyGNVDJJIVDWLYKK-LIOBNPLQSA-N
XLogP2.67
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 120917621
N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide
CID 119759537
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921427
(3R,4S)-N-(2-imidazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120938805
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 120937850
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120920283
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940223
(3R,4S)-N-(1H-indazol-7-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921147
methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120920427
(3R,4S)-N-(2-cyclopentyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926136
(3R,4S)-N-(3-hydroxy-2-pyridinyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120943030
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918020

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120929059) is (3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccccc2Sc2nccn2C)cn1.
What is the InChIKey of (3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is GNVDJJIVDWLYKK-LIOBNPLQSA-N. The full InChI is InChI=1S/C19H22N6OS.ClH/c1-24-8-7-21-19(24)27-17-6-4-3-5-16(17)23-18(26)15-11-20-10-14(15)13-9-22-25(2)12-13;/h3-9,12,14-15,20H,10-11H2,1-2H3,(H,23,26);1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 418.95 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120929059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).