4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one

C16H23N5O2 — CID 56779404

IUPAC4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
SMILESCc1cnn(CC2CCCN2C(=O)CCCc2nc(C)no2)c1
InChIInChI=1S/C16H23N5O2/c1-12-9-17-20(10-12)11-14-5-4-8-21(14)16(22)7-3-6-15-18-13(2)19-23-15/h9-10,14H,3-8,11H2,1-2H3
InChIKeyBRFJRQBGTPBYLN-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.90
Rot. Bonds6

About 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one

4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 56779404) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
PubChem CID56779404
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
SMILESCc1cnn(CC2CCCN2C(=O)CCCc2nc(C)no2)c1
InChIInChI=1S/C16H23N5O2/c1-12-9-17-20(10-12)11-14-5-4-8-21(14)16(22)7-3-6-15-18-13(2)19-23-15/h9-10,14H,3-8,11H2,1-2H3
InChIKeyBRFJRQBGTPBYLN-UHFFFAOYSA-N
XLogP1.90
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one (CID 56779404) is 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one is Cc1cnn(CC2CCCN2C(=O)CCCc2nc(C)no2)c1.
What is the InChIKey of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is BRFJRQBGTPBYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12-9-17-20(10-12)11-14-5-4-8-21(14)16(22)7-3-6-15-18-13(2)19-23-15/h9-10,14H,3-8,11H2,1-2H3.
What are the key properties of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one?
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 317.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 56779404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).