(3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C16H28N4OS — CID 120935905

IUPAC(3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCC(CC)(CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)SC
InChIInChI=1S/C16H28N4OS/c1-5-16(6-2,22-4)11-18-15(21)14-9-17-8-13(14)12-7-19-20(3)10-12/h7,10,13-14,17H,5-6,8-9,11H2,1-4H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyOUBBKLLQHIEENI-KGLIPLIRSA-N
MW324.49 g/mol
LogP1.76
Rot. Bonds7

About (3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120935905) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is (3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120935905
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name(3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCC(CC)(CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)SC
InChIInChI=1S/C16H28N4OS/c1-5-16(6-2,22-4)11-18-15(21)14-9-17-8-13(14)12-7-19-20(3)10-12/h7,10,13-14,17H,5-6,8-9,11H2,1-4H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyOUBBKLLQHIEENI-KGLIPLIRSA-N
XLogP1.76
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926248
(3R,4S)-N-[2-(2-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120930008
(3R,4S)-N-[(1-ethylcyclopentyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936251
(3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120930933
(3R,4S)-N-[2-(2,6-dichlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931393
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-propylcyclobutyl)methyl]pyrrolidine-3-carboxamide
CID 120937441
(3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919648
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(3R,4S)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933209

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120935905) is (3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CCC(CC)(CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)SC.
What is the InChIKey of (3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is OUBBKLLQHIEENI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-5-16(6-2,22-4)11-18-15(21)14-9-17-8-13(14)12-7-19-20(3)10-12/h7,10,13-14,17H,5-6,8-9,11H2,1-4H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 324.49 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120935905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).