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

C18H24N4O3 — CID 120919955

IUPAC(3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OCCNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C18H24N4O3/c1-22-12-13(9-21-22)16-10-19-11-17(16)18(23)20-7-8-25-15-5-3-14(24-2)4-6-15/h3-6,9,12,16-17,19H,7-8,10-11H2,1-2H3,(H,20,23)/t16-,17+/m1/s1
InChIKeyUKZZORMSUZAPGW-SJORKVTESA-N
MW344.42 g/mol
LogP0.93
Rot. Bonds7

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

(3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120919955) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120919955
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OCCNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C18H24N4O3/c1-22-12-13(9-21-22)16-10-19-11-17(16)18(23)20-7-8-25-15-5-3-14(24-2)4-6-15/h3-6,9,12,16-17,19H,7-8,10-11H2,1-2H3,(H,20,23)/t16-,17+/m1/s1
InChIKeyUKZZORMSUZAPGW-SJORKVTESA-N
XLogP0.93
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370
(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-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 120922967
(3R,4S)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925289
(3R,4S)-N-[2-(2,6-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925817
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
methyl 3-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]propanoate;hydrochloride
CID 120929467
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylmethoxyethyl)pyrrolidine-3-carboxamide
CID 120930618
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919103
methyl 2-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]acetate;hydrochloride
CID 120922724
(3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120929172

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120919955) is (3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COc1ccc(OCCNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.
What is the InChIKey of (3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is UKZZORMSUZAPGW-SJORKVTESA-N. The full InChI is InChI=1S/C18H24N4O3/c1-22-12-13(9-21-22)16-10-19-11-17(16)18(23)20-7-8-25-15-5-3-14(24-2)4-6-15/h3-6,9,12,16-17,19H,7-8,10-11H2,1-2H3,(H,20,23)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120919955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).