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

C20H24ClN5OS — CID 120917996

IUPAC(3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCc1ccc(-c2csc(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)n2)cc1.Cl
InChIInChI=1S/C20H23N5OS.ClH/c1-3-13-4-6-14(7-5-13)18-12-27-20(23-18)24-19(26)17-10-21-9-16(17)15-8-22-25(2)11-15;/h4-8,11-12,16-17,21H,3,9-10H2,1-2H3,(H,23,24,26);1H/t16-,17+;/m1./s1
InChIKeyYECUHRXKJYDHQL-PPPUBMIESA-N
MW417.97 g/mol
LogP3.47
Rot. Bonds5

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

(3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120917996) has the molecular formula C20H24ClN5OS and a molecular weight of 417.97 g/mol. Its IUPAC name is (3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120917996
Molecular FormulaC20H24ClN5OS
Molecular Weight417.97 g/mol
Exact Mass417.14
IUPAC Name(3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCc1ccc(-c2csc(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)n2)cc1.Cl
InChIInChI=1S/C20H23N5OS.ClH/c1-3-13-4-6-14(7-5-13)18-12-27-20(23-18)24-19(26)17-10-21-9-16(17)15-8-22-25(2)11-15;/h4-8,11-12,16-17,21H,3,9-10H2,1-2H3,(H,23,24,26);1H/t16-,17+;/m1./s1
InChIKeyYECUHRXKJYDHQL-PPPUBMIESA-N
XLogP3.47
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 120917398
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920176
(3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922807
(3R,4S)-N-(2,5-diethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936893
cis-(1R,2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 2453305
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924759
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
(3R,4S)-N-(3-ethyl-1-methylpyrazol-5-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933337
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 120919205
(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-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120917996) is (3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CCc1ccc(-c2csc(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)n2)cc1.Cl.
What is the InChIKey of (3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is YECUHRXKJYDHQL-PPPUBMIESA-N. The full InChI is InChI=1S/C20H23N5OS.ClH/c1-3-13-4-6-14(7-5-13)18-12-27-20(23-18)24-19(26)17-10-21-9-16(17)15-8-22-25(2)11-15;/h4-8,11-12,16-17,21H,3,9-10H2,1-2H3,(H,23,24,26);1H/t16-,17+;/m1./s1.
What are the key properties of (3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 417.97 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120917996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).