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

C20H25ClN6O3 — CID 120936862

IUPAC(3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccccc1-c1noc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)n1.Cl
InChIInChI=1S/C20H24N6O3.ClH/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);1H/t12?,15-,16+;/m1./s1
InChIKeyJSPSBCHEZPIMGG-FMOWPHLWSA-N
MW432.91 g/mol
LogP2.08
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;hydrochloride

(3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120936862) has the molecular formula C20H25ClN6O3 and a molecular weight of 432.91 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;hydrochloride.

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;hydrochloride
PubChem CID120936862
Molecular FormulaC20H25ClN6O3
Molecular Weight432.91 g/mol
Exact Mass432.17
IUPAC Name(3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccccc1-c1noc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)n1.Cl
InChIInChI=1S/C20H24N6O3.ClH/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);1H/t12?,15-,16+;/m1./s1
InChIKeyJSPSBCHEZPIMGG-FMOWPHLWSA-N
XLogP2.08
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.08
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
CID 120936863
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
(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918960
(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-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928224
(3R,4S)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923839

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;hydrochloride?
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;hydrochloride (CID 120936862) is (3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
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;hydrochloride?
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;hydrochloride is COc1ccccc1-c1noc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)n1.Cl.
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;hydrochloride?
The InChIKey is JSPSBCHEZPIMGG-FMOWPHLWSA-N. The full InChI is InChI=1S/C20H24N6O3.ClH/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);1H/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;hydrochloride?
(3R,4S)-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 432.91 g/mol, XLogP of 2.08, 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;hydrochloride is sourced from PubChem (CID 120936862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).