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

C18H24N4O3S — CID 120928077

IUPAC(3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCCS(=O)(=O)Cc2ccccc2)cn1
InChIInChI=1S/C18H24N4O3S/c1-22-12-15(9-21-22)16-10-19-11-17(16)18(23)20-7-8-26(24,25)13-14-5-3-2-4-6-14/h2-6,9,12,16-17,19H,7-8,10-11,13H2,1H3,(H,20,23)/t16-,17+/m1/s1
InChIKeyIJTWGNXQTZMCPY-SJORKVTESA-N
MW376.48 g/mol
LogP0.45
Rot. Bonds7

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

(3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120928077) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120928077
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name(3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCCS(=O)(=O)Cc2ccccc2)cn1
InChIInChI=1S/C18H24N4O3S/c1-22-12-15(9-21-22)16-10-19-11-17(16)18(23)20-7-8-26(24,25)13-14-5-3-2-4-6-14/h2-6,9,12,16-17,19H,7-8,10-11,13H2,1H3,(H,20,23)/t16-,17+/m1/s1
InChIKeyIJTWGNXQTZMCPY-SJORKVTESA-N
XLogP0.45
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylmethoxyethyl)pyrrolidine-3-carboxamide
CID 120930618
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(propan-2-ylsulfamoyl)ethyl]pyrrolidine-3-carboxamide
CID 120928992
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924527
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370
(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
(3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933888
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919125
(3R,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919103
(3R,4S)-N-[2-(3,5-dimethylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934638
(3R,4S)-N-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933282
(3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919955

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120928077) is (3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NCCS(=O)(=O)Cc2ccccc2)cn1.
What is the InChIKey of (3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is IJTWGNXQTZMCPY-SJORKVTESA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-22-12-15(9-21-22)16-10-19-11-17(16)18(23)20-7-8-26(24,25)13-14-5-3-2-4-6-14/h2-6,9,12,16-17,19H,7-8,10-11,13H2,1H3,(H,20,23)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120928077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).