5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole

C18H19FN4O — CID 95569830

IUPAC5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
SMILESCn1cc([C@@H]2CCCN2Cc2ncc(-c3ccc(F)cc3)o2)cn1
InChIInChI=1S/C18H19FN4O/c1-22-11-14(9-21-22)16-3-2-8-23(16)12-18-20-10-17(24-18)13-4-6-15(19)7-5-13/h4-7,9-11,16H,2-3,8,12H2,1H3/t16-/m0/s1
InChIKeyOTKHXJVSMCEMMG-INIZCTEOSA-N
MW326.38 g/mol
LogP3.55
Rot. Bonds4

About 5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole

5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole (PubChem CID 95569830) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
PubChem CID95569830
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
SMILESCn1cc([C@@H]2CCCN2Cc2ncc(-c3ccc(F)cc3)o2)cn1
InChIInChI=1S/C18H19FN4O/c1-22-11-14(9-21-22)16-3-2-8-23(16)12-18-20-10-17(24-18)13-4-6-15(19)7-5-13/h4-7,9-11,16H,2-3,8,12H2,1H3/t16-/m0/s1
InChIKeyOTKHXJVSMCEMMG-INIZCTEOSA-N
XLogP3.55
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 43013095
5-(4-fluorophenyl)-2-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 95349673
(2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 95569820
2-tert-butyl-5-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95570899
5-phenyl-2-[[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 94173381
2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 95570853
5-fluoro-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]pyridine
CID 100759611
5-[[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 56825307
5-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95570862
3-(furan-2-yl)-5-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95569796
N-[2-(4-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 95570795
2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanamine
CID 51619077

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole (CID 95569830) is 5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole is Cn1cc([C@@H]2CCCN2Cc2ncc(-c3ccc(F)cc3)o2)cn1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole?
The InChIKey is OTKHXJVSMCEMMG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-22-11-14(9-21-22)16-3-2-8-23(16)12-18-20-10-17(24-18)13-4-6-15(19)7-5-13/h4-7,9-11,16H,2-3,8,12H2,1H3/t16-/m0/s1.
What are the key properties of 5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole?
5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole has a molecular weight of 326.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 95569830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).