1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one

C21H31N7O3 — CID 86785083

IUPAC1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one
SMILESCC(C)c1noc(CCC(=O)N2CCN(C3CCCN(c4cnn(C)c4)C3=O)CC2)n1
InChIInChI=1S/C21H31N7O3/c1-15(2)20-23-18(31-24-20)6-7-19(29)27-11-9-26(10-12-27)17-5-4-8-28(21(17)30)16-13-22-25(3)14-16/h13-15,17H,4-12H2,1-3H3
InChIKeyJMZCCGXXKUXXKP-UHFFFAOYSA-N
MW429.53 g/mol
LogP1.20
Rot. Bonds6

About 1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one

1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one (PubChem CID 86785083) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one
PubChem CID86785083
Molecular FormulaC21H31N7O3
Molecular Weight429.53 g/mol
Exact Mass429.25
IUPAC Name1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one
SMILESCC(C)c1noc(CCC(=O)N2CCN(C3CCCN(c4cnn(C)c4)C3=O)CC2)n1
InChIInChI=1S/C21H31N7O3/c1-15(2)20-23-18(31-24-20)6-7-19(29)27-11-9-26(10-12-27)17-5-4-8-28(21(17)30)16-13-22-25(3)14-16/h13-15,17H,4-12H2,1-3H3
InChIKeyJMZCCGXXKUXXKP-UHFFFAOYSA-N
XLogP1.20
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one (CID 86785083) is 1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one is CC(C)c1noc(CCC(=O)N2CCN(C3CCCN(c4cnn(C)c4)C3=O)CC2)n1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one?
The InChIKey is JMZCCGXXKUXXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O3/c1-15(2)20-23-18(31-24-20)6-7-19(29)27-11-9-26(10-12-27)17-5-4-8-28(21(17)30)16-13-22-25(3)14-16/h13-15,17H,4-12H2,1-3H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one?
1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one has a molecular weight of 429.53 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-3-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]piperidin-2-one is sourced from PubChem (CID 86785083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).