[1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone

C21H26FN3O — CID 155961496

IUPAC[1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(F)ccc1CC1(C(=O)N2CCC[C@@H]2Cc2ccnn2C)CC1
InChIInChI=1S/C21H26FN3O/c1-15-12-17(22)6-5-16(15)14-21(8-9-21)20(26)25-11-3-4-19(25)13-18-7-10-23-24(18)2/h5-7,10,12,19H,3-4,8-9,11,13-14H2,1-2H3/t19-/m1/s1
InChIKeyYOBDBSJJIPURRJ-LJQANCHMSA-N
MW355.46 g/mol
LogP3.42
Rot. Bonds5

About [1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone

[1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 155961496) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is [1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID155961496
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name[1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(F)ccc1CC1(C(=O)N2CCC[C@@H]2Cc2ccnn2C)CC1
InChIInChI=1S/C21H26FN3O/c1-15-12-17(22)6-5-16(15)14-21(8-9-21)20(26)25-11-3-4-19(25)13-18-7-10-23-24(18)2/h5-7,10,12,19H,3-4,8-9,11,13-14H2,1-2H3/t19-/m1/s1
InChIKeyYOBDBSJJIPURRJ-LJQANCHMSA-N
XLogP3.42
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone (CID 155961496) is [1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone is Cc1cc(F)ccc1CC1(C(=O)N2CCC[C@@H]2Cc2ccnn2C)CC1.
What is the InChIKey of [1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is YOBDBSJJIPURRJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-15-12-17(22)6-5-16(15)14-21(8-9-21)20(26)25-11-3-4-19(25)13-18-7-10-23-24(18)2/h5-7,10,12,19H,3-4,8-9,11,13-14H2,1-2H3/t19-/m1/s1.
What are the key properties of [1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?
[1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 355.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluoro-2-methylphenyl)methyl]cyclopropyl]-[(2R)-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155961496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).