(3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C15H17ClN4O2 — CID 128985182

IUPAC(3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)c2cccc(Cl)c2C)C1
InChIInChI=1S/C15H17ClN4O2/c1-9-11(4-3-5-12(9)16)15(21)20-7-10(22-2)6-13(20)14-17-8-18-19-14/h3-5,8,10,13H,6-7H2,1-2H3,(H,17,18,19)/t10-,13+/m1/s1
InChIKeyZWWUBASMBSPRAF-MFKMUULPSA-N
MW320.78 g/mol
LogP2.37
Rot. Bonds3

About (3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

(3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 128985182) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is (3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID128985182
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name(3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)c2cccc(Cl)c2C)C1
InChIInChI=1S/C15H17ClN4O2/c1-9-11(4-3-5-12(9)16)15(21)20-7-10(22-2)6-13(20)14-17-8-18-19-14/h3-5,8,10,13H,6-7H2,1-2H3,(H,17,18,19)/t10-,13+/m1/s1
InChIKeyZWWUBASMBSPRAF-MFKMUULPSA-N
XLogP2.37
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone
CID 128985149
1-benzofuran-2-yl-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128985395
(2-cyclopropylquinolin-4-yl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 154737146
[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 128985231
1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 128990463
1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one
CID 128985321
2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128985320
1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone
CID 128985253
(7-chloro-3-methyl-1H-indol-2-yl)-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 154784698
2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128985139
(3-chloro-2-fluorophenyl)-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129398214
(2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 128889287

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 128985182) is (3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)c2cccc(Cl)c2C)C1.
What is the InChIKey of (3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ZWWUBASMBSPRAF-MFKMUULPSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-9-11(4-3-5-12(9)16)15(21)20-7-10(22-2)6-13(20)14-17-8-18-19-14/h3-5,8,10,13H,6-7H2,1-2H3,(H,17,18,19)/t10-,13+/m1/s1.
What are the key properties of (3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
(3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 320.78 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128985182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).