(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide

C16H22N4OS — CID 120919350

IUPAC(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
SMILESCc1ccsc1CN(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C16H22N4OS/c1-11-4-5-22-15(11)10-19(2)16(21)14-8-17-7-13(14)12-6-18-20(3)9-12/h4-6,9,13-14,17H,7-8,10H2,1-3H3/t13-,14+/m1/s1
InChIKeyWOYLVANHDVNIQB-KGLIPLIRSA-N
MW318.45 g/mol
LogP1.75
Rot. Bonds4

About (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide

(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 120919350) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID120919350
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
SMILESCc1ccsc1CN(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C16H22N4OS/c1-11-4-5-22-15(11)10-19(2)16(21)14-8-17-7-13(14)12-6-18-20(3)9-12/h4-6,9,13-14,17H,7-8,10H2,1-3H3/t13-,14+/m1/s1
InChIKeyWOYLVANHDVNIQB-KGLIPLIRSA-N
XLogP1.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120919349
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
CID 120942184
(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-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120942946
(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938217
(3R,4S)-N-[(2-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918484
(3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921464
(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921655
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide
CID 120924798
(3R,4S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931713
(3R,4S)-N-cyclopropyl-4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923060
(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide (CID 120919350) is (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide is Cc1ccsc1CN(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.
What is the InChIKey of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is WOYLVANHDVNIQB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-4-5-22-15(11)10-19(2)16(21)14-8-17-7-13(14)12-6-18-20(3)9-12/h4-6,9,13-14,17H,7-8,10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide?
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 318.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 120919350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).