[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate

C19H25N3O3 — CID 98762442

IUPAC[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
SMILESCOc1ccc([C@H]2[C@@H](COC(=O)c3cnn(C)c3C)CCN2C)cc1
InChIInChI=1S/C19H25N3O3/c1-13-17(11-20-22(13)3)19(23)25-12-15-9-10-21(2)18(15)14-5-7-16(24-4)8-6-14/h5-8,11,15,18H,9-10,12H2,1-4H3/t15-,18+/m1/s1
InChIKeyNKCMNVSFMHJDGG-QAPCUYQASA-N
MW343.43 g/mol
LogP2.59
Rot. Bonds5

About [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate

[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 98762442) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
PubChem CID98762442
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
SMILESCOc1ccc([C@H]2[C@@H](COC(=O)c3cnn(C)c3C)CCN2C)cc1
InChIInChI=1S/C19H25N3O3/c1-13-17(11-20-22(13)3)19(23)25-12-15-9-10-21(2)18(15)14-5-7-16(24-4)8-6-14/h5-8,11,15,18H,9-10,12H2,1-4H3/t15-,18+/m1/s1
InChIKeyNKCMNVSFMHJDGG-QAPCUYQASA-N
XLogP2.59
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate (CID 98762442) is [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate is COc1ccc([C@H]2[C@@H](COC(=O)c3cnn(C)c3C)CCN2C)cc1.
What is the InChIKey of [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is NKCMNVSFMHJDGG-QAPCUYQASA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-17(11-20-22(13)3)19(23)25-12-15-9-10-21(2)18(15)14-5-7-16(24-4)8-6-14/h5-8,11,15,18H,9-10,12H2,1-4H3/t15-,18+/m1/s1.
What are the key properties of [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate?
[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 98762442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).