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

C20H24N6O3 — CID 120936863

IUPAC(3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1-c1noc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)n1
InChIInChI=1S/C20H24N6O3/c1-12(20-24-18(25-29-20)14-6-4-5-7-17(14)28-3)23-19(27)16-10-21-9-15(16)13-8-22-26(2)11-13/h4-8,11-12,15-16,21H,9-10H2,1-3H3,(H,23,27)/t12?,15-,16+/m1/s1
InChIKeyQTZDUBAYSBWGNY-AGIABQAESA-N
MW396.45 g/mol
LogP1.66
Rot. Bonds6

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

(3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120936863) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120936863
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name(3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1-c1noc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)n1
InChIInChI=1S/C20H24N6O3/c1-12(20-24-18(25-29-20)14-6-4-5-7-17(14)28-3)23-19(27)16-10-21-9-15(16)13-8-22-26(2)11-13/h4-8,11-12,15-16,21H,9-10H2,1-3H3,(H,23,27)/t12?,15-,16+/m1/s1
InChIKeyQTZDUBAYSBWGNY-AGIABQAESA-N
XLogP1.66
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120936862
N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119817239
(3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922807
(3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919775
(2R,3S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide
CID 120936859
(3R,4S)-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917687
(3R,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919103
(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918960
1-cyclopropyl-3-[(1R)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylurea
CID 96566034
(3R,4S)-N-(2-methyl-1-phenylpropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919890
(3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926133
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120936863) is (3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COc1ccccc1-c1noc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)n1.
What is the InChIKey of (3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is QTZDUBAYSBWGNY-AGIABQAESA-N. The full InChI is InChI=1S/C20H24N6O3/c1-12(20-24-18(25-29-20)14-6-4-5-7-17(14)28-3)23-19(27)16-10-21-9-15(16)13-8-22-26(2)11-13/h4-8,11-12,15-16,21H,9-10H2,1-3H3,(H,23,27)/t12?,15-,16+/m1/s1.
What are the key properties of (3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120936863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).