(3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide

C22H26N4OS — CID 120925137

IUPAC(3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
SMILESCC(c1cccs1)N(Cc1ccccc1)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H26N4OS/c1-16(21-9-6-10-28-21)26(14-17-7-4-3-5-8-17)22(27)20-13-23-12-19(20)18-11-24-25(2)15-18/h3-11,15-16,19-20,23H,12-14H2,1-2H3/t16?,19-,20+/m1/s1
InChIKeyARDSKTFNDWRCME-OHAXFNJZSA-N
MW394.54 g/mol
LogP3.57
Rot. Bonds6

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

(3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide (PubChem CID 120925137) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is (3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
PubChem CID120925137
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name(3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
SMILESCC(c1cccs1)N(Cc1ccccc1)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H26N4OS/c1-16(21-9-6-10-28-21)26(14-17-7-4-3-5-8-17)22(27)20-13-23-12-19(20)18-11-24-25(2)15-18/h3-11,15-16,19-20,23H,12-14H2,1-2H3/t16?,19-,20+/m1/s1
InChIKeyARDSKTFNDWRCME-OHAXFNJZSA-N
XLogP3.57
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
(3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935641
(3R,4S)-N-(2-amino-2-oxoethyl)-4-(1-methylpyrazol-4-yl)-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 120935633
(3R,4S)-N-cyclopropyl-4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923060
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120942946
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925139
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925138
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
CID 120919350
(3R,4S)-N-[(2-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918484
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride
CID 120927978
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
CID 120942184

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide (CID 120925137) is (3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide is CC(c1cccs1)N(Cc1ccccc1)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.
What is the InChIKey of (3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide?
The InChIKey is ARDSKTFNDWRCME-OHAXFNJZSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16(21-9-6-10-28-21)26(14-17-7-4-3-5-8-17)22(27)20-13-23-12-19(20)18-11-24-25(2)15-18/h3-11,15-16,19-20,23H,12-14H2,1-2H3/t16?,19-,20+/m1/s1.
What are the key properties of (3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide?
(3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120925137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).