[3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone

C23H29N5O2 — CID 46090539

IUPAC[3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone
SMILESCc1nnc(-c2cc(CCC(C)C)n(-c3cccc(C(=O)N4CCCCC4)c3)n2)o1
InChIInChI=1S/C23H29N5O2/c1-16(2)10-11-20-15-21(22-25-24-17(3)30-22)26-28(20)19-9-7-8-18(14-19)23(29)27-12-5-4-6-13-27/h7-9,14-16H,4-6,10-13H2,1-3H3
InChIKeyWTDJIHVYEYRPHN-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.45
Rot. Bonds6

About [3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone

[3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 46090539) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is [3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID46090539
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name[3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone
SMILESCc1nnc(-c2cc(CCC(C)C)n(-c3cccc(C(=O)N4CCCCC4)c3)n2)o1
InChIInChI=1S/C23H29N5O2/c1-16(2)10-11-20-15-21(22-25-24-17(3)30-22)26-28(20)19-9-7-8-18(14-19)23(29)27-12-5-4-6-13-27/h7-9,14-16H,4-6,10-13H2,1-3H3
InChIKeyWTDJIHVYEYRPHN-UHFFFAOYSA-N
XLogP4.45
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone (CID 46090539) is [3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone is Cc1nnc(-c2cc(CCC(C)C)n(-c3cccc(C(=O)N4CCCCC4)c3)n2)o1.
What is the InChIKey of [3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is WTDJIHVYEYRPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16(2)10-11-20-15-21(22-25-24-17(3)30-22)26-28(20)19-9-7-8-18(14-19)23(29)27-12-5-4-6-13-27/h7-9,14-16H,4-6,10-13H2,1-3H3.
What are the key properties of [3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone?
[3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 407.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 46090539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).