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

C19H26N4O2 — CID 120936098

IUPAC(3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCOc1cc(C)ccc1CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H26N4O2/c1-4-25-18-7-13(2)5-6-14(18)8-21-19(24)17-11-20-10-16(17)15-9-22-23(3)12-15/h5-7,9,12,16-17,20H,4,8,10-11H2,1-3H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyHPISRAUZDHGNHZ-SJORKVTESA-N
MW342.44 g/mol
LogP1.75
Rot. Bonds6

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

(3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120936098) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120936098
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCOc1cc(C)ccc1CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H26N4O2/c1-4-25-18-7-13(2)5-6-14(18)8-21-19(24)17-11-20-10-16(17)15-9-22-23(3)12-15/h5-7,9,12,16-17,20H,4,8,10-11H2,1-3H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyHPISRAUZDHGNHZ-SJORKVTESA-N
XLogP1.75
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917687
(3R,4S)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917955
(3R,4S)-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928699
(3R,4S)-N-(4-ethoxy-3-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926806
(3R,4S)-N-(2-methoxy-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917529
trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 129402486
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931055
(3R,4S)-N-(4-ethoxy-2-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926499
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925388
(3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120927468

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120936098) is (3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CCOc1cc(C)ccc1CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.
What is the InChIKey of (3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is HPISRAUZDHGNHZ-SJORKVTESA-N. The full InChI is InChI=1S/C19H26N4O2/c1-4-25-18-7-13(2)5-6-14(18)8-21-19(24)17-11-20-10-16(17)15-9-22-23(3)12-15/h5-7,9,12,16-17,20H,4,8,10-11H2,1-3H3,(H,21,24)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120936098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).