(3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C19H26N4O2 — CID 120927468

IUPAC(3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cc(C)cc(OCCNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C19H26N4O2/c1-13-6-14(2)8-16(7-13)25-5-4-21-19(24)18-11-20-10-17(18)15-9-22-23(3)12-15/h6-9,12,17-18,20H,4-5,10-11H2,1-3H3,(H,21,24)/t17-,18+/m1/s1
InChIKeyUWENUOGWYFMZFK-MSOLQXFVSA-N
MW342.44 g/mol
LogP1.54
Rot. Bonds6

About (3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120927468) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120927468
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cc(C)cc(OCCNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C19H26N4O2/c1-13-6-14(2)8-16(7-13)25-5-4-21-19(24)18-11-20-10-17(18)15-9-22-23(3)12-15/h6-9,12,17-18,20H,4-5,10-11H2,1-3H3,(H,21,24)/t17-,18+/m1/s1
InChIKeyUWENUOGWYFMZFK-MSOLQXFVSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120927468) is (3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1cc(C)cc(OCCNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.
What is the InChIKey of (3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is UWENUOGWYFMZFK-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13-6-14(2)8-16(7-13)25-5-4-21-19(24)18-11-20-10-17(18)15-9-22-23(3)12-15/h6-9,12,17-18,20H,4-5,10-11H2,1-3H3,(H,21,24)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 1.54, 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-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120927468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).