3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole

C18H29N3O — CID 137414931

IUPAC3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole
SMILESCC(C)c1cnn(C(C)(C)CC(C)c2cc(C(C)C)on2)c1
InChIInChI=1S/C18H29N3O/c1-12(2)15-10-19-21(11-15)18(6,7)9-14(5)16-8-17(13(3)4)22-20-16/h8,10-14H,9H2,1-7H3
InChIKeyCETZHKIPLAGTSR-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.05
Rot. Bonds6

About 3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole

3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole (PubChem CID 137414931) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole
PubChem CID137414931
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole
SMILESCC(C)c1cnn(C(C)(C)CC(C)c2cc(C(C)C)on2)c1
InChIInChI=1S/C18H29N3O/c1-12(2)15-10-19-21(11-15)18(6,7)9-14(5)16-8-17(13(3)4)22-20-16/h8,10-14H,9H2,1-7H3
InChIKeyCETZHKIPLAGTSR-UHFFFAOYSA-N
XLogP5.05
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole?
The IUPAC name of 3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole (CID 137414931) is 3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole?
The canonical SMILES for 3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole is CC(C)c1cnn(C(C)(C)CC(C)c2cc(C(C)C)on2)c1.
What is the InChIKey of 3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole?
The InChIKey is CETZHKIPLAGTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-12(2)15-10-19-21(11-15)18(6,7)9-14(5)16-8-17(13(3)4)22-20-16/h8,10-14H,9H2,1-7H3.
What are the key properties of 3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole?
3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole has a molecular weight of 303.45 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-4-(4-propan-2-ylpyrazol-1-yl)pentan-2-yl]-5-propan-2-yl-1,2-oxazole is sourced from PubChem (CID 137414931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).