[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone

C20H25N3O2 — CID 98799655

IUPAC[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](Cc3cnn(C)c3)C2)cc1
InChIInChI=1S/C20H25N3O2/c1-22-12-15(11-21-22)9-14-7-8-23(13-14)20(24)19-10-18(19)16-3-5-17(25-2)6-4-16/h3-6,11-12,14,18-19H,7-10,13H2,1-2H3/t14-,18+,19-/m1/s1
InChIKeyZOSYHUSRUNJUNB-MDASCCDHSA-N
MW339.44 g/mol
LogP2.62
Rot. Bonds5

About [(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone

[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 98799655) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is [(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID98799655
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](Cc3cnn(C)c3)C2)cc1
InChIInChI=1S/C20H25N3O2/c1-22-12-15(11-21-22)9-14-7-8-23(13-14)20(24)19-10-18(19)16-3-5-17(25-2)6-4-16/h3-6,11-12,14,18-19H,7-10,13H2,1-2H3/t14-,18+,19-/m1/s1
InChIKeyZOSYHUSRUNJUNB-MDASCCDHSA-N
XLogP2.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone (CID 98799655) is [(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone is COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](Cc3cnn(C)c3)C2)cc1.
What is the InChIKey of [(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ZOSYHUSRUNJUNB-MDASCCDHSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22-12-15(11-21-22)9-14-7-8-23(13-14)20(24)19-10-18(19)16-3-5-17(25-2)6-4-16/h3-6,11-12,14,18-19H,7-10,13H2,1-2H3/t14-,18+,19-/m1/s1.
What are the key properties of [(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 339.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 98799655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).