[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone

C16H18FN3O3 — CID 91653040

IUPAC[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2ccn(-c3ccccc3F)n2)C[C@H]1OC
InChIInChI=1S/C16H18FN3O3/c1-22-14-9-19(10-15(14)23-2)16(21)12-7-8-20(18-12)13-6-4-3-5-11(13)17/h3-8,14-15H,9-10H2,1-2H3/t14-,15+
InChIKeyBVDAFZWKMQCHRT-GASCZTMLSA-N
MW319.34 g/mol
LogP1.50
Rot. Bonds4

About [(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone

[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone (PubChem CID 91653040) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is [(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
PubChem CID91653040
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2ccn(-c3ccccc3F)n2)C[C@H]1OC
InChIInChI=1S/C16H18FN3O3/c1-22-14-9-19(10-15(14)23-2)16(21)12-7-8-20(18-12)13-6-4-3-5-11(13)17/h3-8,14-15H,9-10H2,1-2H3/t14-,15+
InChIKeyBVDAFZWKMQCHRT-GASCZTMLSA-N
XLogP1.50
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone (CID 91653040) is [(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone is CO[C@H]1CN(C(=O)c2ccn(-c3ccccc3F)n2)C[C@H]1OC.
What is the InChIKey of [(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is BVDAFZWKMQCHRT-GASCZTMLSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-22-14-9-19(10-15(14)23-2)16(21)12-7-8-20(18-12)13-6-4-3-5-11(13)17/h3-8,14-15H,9-10H2,1-2H3/t14-,15+.
What are the key properties of [(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 319.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 91653040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).