(5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole

C21H22N4O — CID 31134294

IUPAC(5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole
SMILESCCC1=NO[C@@H](Cn2ccc(-c3cccc(-c4ccncc4C)c3)n2)C1
InChIInChI=1S/C21H22N4O/c1-3-18-12-19(26-24-18)14-25-10-8-21(23-25)17-6-4-5-16(11-17)20-7-9-22-13-15(20)2/h4-11,13,19H,3,12,14H2,1-2H3/t19-/m1/s1
InChIKeySVIGXZZQAIYKIX-LJQANCHMSA-N
MW346.43 g/mol
LogP4.48
Rot. Bonds5

About (5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole

(5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole (PubChem CID 31134294) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole
PubChem CID31134294
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole
SMILESCCC1=NO[C@@H](Cn2ccc(-c3cccc(-c4ccncc4C)c3)n2)C1
InChIInChI=1S/C21H22N4O/c1-3-18-12-19(26-24-18)14-25-10-8-21(23-25)17-6-4-5-16(11-17)20-7-9-22-13-15(20)2/h4-11,13,19H,3,12,14H2,1-2H3/t19-/m1/s1
InChIKeySVIGXZZQAIYKIX-LJQANCHMSA-N
XLogP4.48
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole (CID 31134294) is (5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole is CCC1=NO[C@@H](Cn2ccc(-c3cccc(-c4ccncc4C)c3)n2)C1.
What is the InChIKey of (5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is SVIGXZZQAIYKIX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-18-12-19(26-24-18)14-25-10-8-21(23-25)17-6-4-5-16(11-17)20-7-9-22-13-15(20)2/h4-11,13,19H,3,12,14H2,1-2H3/t19-/m1/s1.
What are the key properties of (5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole?
(5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 346.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-ethyl-5-[[3-[3-(3-methyl-4-pyridinyl)phenyl]pyrazol-1-yl]methyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 31134294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).