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

C20H26N4O2 — CID 166335762

IUPAC(3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1CN(C(=O)[C@@H]1CNC[C@H]1c1cnn(C)c1)C1CC1
InChIInChI=1S/C20H26N4O2/c1-23-12-15(9-22-23)17-10-21-11-18(17)20(25)24(16-7-8-16)13-14-5-3-4-6-19(14)26-2/h3-6,9,12,16-18,21H,7-8,10-11,13H2,1-2H3/t17-,18+/m0/s1
InChIKeyJFQHLPCHRVBELG-ZWKOTPCHSA-N
MW354.45 g/mol
LogP1.92
Rot. Bonds6

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

(3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 166335762) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID166335762
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1CN(C(=O)[C@@H]1CNC[C@H]1c1cnn(C)c1)C1CC1
InChIInChI=1S/C20H26N4O2/c1-23-12-15(9-22-23)17-10-21-11-18(17)20(25)24(16-7-8-16)13-14-5-3-4-6-19(14)26-2/h3-6,9,12,16-18,21H,7-8,10-11,13H2,1-2H3/t17-,18+/m0/s1
InChIKeyJFQHLPCHRVBELG-ZWKOTPCHSA-N
XLogP1.92
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
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-cyclopropyl-N-[(4-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919863
(3R,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919103
(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
(3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925133
(3R,4S)-N-[(2-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918484
(3R,4S)-N-ethyl-N-[(2-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120924085
(3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921464
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925139
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925138
(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 120916947

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 166335762) is (3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COc1ccccc1CN(C(=O)[C@@H]1CNC[C@H]1c1cnn(C)c1)C1CC1.
What is the InChIKey of (3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is JFQHLPCHRVBELG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-23-12-15(9-22-23)17-10-21-11-18(17)20(25)24(16-7-8-16)13-14-5-3-4-6-19(14)26-2/h3-6,9,12,16-18,21H,7-8,10-11,13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 166335762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).