(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride

C19H22ClN5OS — CID 120924759

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2csc(-c3ccccc3)n2)cn1
InChIInChI=1S/C19H21N5OS.ClH/c1-24-11-14(7-22-24)16-9-20-10-17(16)18(25)21-8-15-12-26-19(23-15)13-5-3-2-4-6-13;/h2-7,11-12,16-17,20H,8-10H2,1H3,(H,21,25);1H/t16-,17+;/m1./s1
InChIKeyAWAHWZJBHZDQFK-PPPUBMIESA-N
MW403.94 g/mol
LogP2.58
Rot. Bonds5

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

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120924759) has the molecular formula C19H22ClN5OS and a molecular weight of 403.94 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120924759
Molecular FormulaC19H22ClN5OS
Molecular Weight403.94 g/mol
Exact Mass403.12
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2csc(-c3ccccc3)n2)cn1
InChIInChI=1S/C19H21N5OS.ClH/c1-24-11-14(7-22-24)16-9-20-10-17(16)18(25)21-8-15-12-26-19(23-15)13-5-3-2-4-6-13;/h2-7,11-12,16-17,20H,8-10H2,1H3,(H,21,25);1H/t16-,17+;/m1./s1
InChIKeyAWAHWZJBHZDQFK-PPPUBMIESA-N
XLogP2.58
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924527
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]pyrrolidine-3-carboxamide
CID 120929303
1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 35534129
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 120942144
(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(3R,4S)-N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929702
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919125
trans-(1S,2S)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124886542
cis-(1S,2R)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124886534
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935176
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylmethoxyethyl)pyrrolidine-3-carboxamide
CID 120930618
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride (CID 120924759) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2csc(-c3ccccc3)n2)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is AWAHWZJBHZDQFK-PPPUBMIESA-N. The full InChI is InChI=1S/C19H21N5OS.ClH/c1-24-11-14(7-22-24)16-9-20-10-17(16)18(25)21-8-15-12-26-19(23-15)13-5-3-2-4-6-13;/h2-7,11-12,16-17,20H,8-10H2,1H3,(H,21,25);1H/t16-,17+;/m1./s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 403.94 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120924759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).