(3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C19H26N4O — CID 120927040

IUPAC(3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCN(C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1cc(C)cc(C)c1
InChIInChI=1S/C19H26N4O/c1-5-23(16-7-13(2)6-14(3)8-16)19(24)18-11-20-10-17(18)15-9-21-22(4)12-15/h6-9,12,17-18,20H,5,10-11H2,1-4H3/t17-,18+/m1/s1
InChIKeyYIAFSGQVEHTEBS-MSOLQXFVSA-N
MW326.44 g/mol
LogP2.39
Rot. Bonds4

About (3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120927040) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120927040
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCN(C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1cc(C)cc(C)c1
InChIInChI=1S/C19H26N4O/c1-5-23(16-7-13(2)6-14(3)8-16)19(24)18-11-20-10-17(18)15-9-21-22(4)12-15/h6-9,12,17-18,20H,5,10-11H2,1-4H3/t17-,18+/m1/s1
InChIKeyYIAFSGQVEHTEBS-MSOLQXFVSA-N
XLogP2.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 120916947
(3R,4S)-N-(2,3-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925158
(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-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-[2-(3,5-dimethylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934638
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 120935945
(3R,4S)-N-ethyl-N-[(2-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120924085
(3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120927468
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931783
(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-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120927040) is (3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CCN(C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1cc(C)cc(C)c1.
What is the InChIKey of (3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is YIAFSGQVEHTEBS-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H26N4O/c1-5-23(16-7-13(2)6-14(3)8-16)19(24)18-11-20-10-17(18)15-9-21-22(4)12-15/h6-9,12,17-18,20H,5,10-11H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120927040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).