[1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate

C28H31N7O4 — CID 140612916

IUPAC[1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate
SMILESCc1cc(-c2nc(-c3ccc(C4CCOCC4)cc3)no2)nn1Cc1ccnc(N2CCNCC2OC=O)c1
InChIInChI=1S/C28H31N7O4/c1-19-14-24(28-31-27(33-39-28)23-4-2-21(3-5-23)22-7-12-37-13-8-22)32-35(19)17-20-6-9-30-25(15-20)34-11-10-29-16-26(34)38-18-36/h2-6,9,14-15,18,22,26,29H,7-8,10-13,16-17H2,1H3
InChIKeySNLDRTQWHVENJG-UHFFFAOYSA-N
MW529.60 g/mol
LogP3.15
Rot. Bonds8

About [1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate

[1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate (PubChem CID 140612916) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is [1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate.

Molecular Properties

Compound Name[1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate
PubChem CID140612916
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name[1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate
SMILESCc1cc(-c2nc(-c3ccc(C4CCOCC4)cc3)no2)nn1Cc1ccnc(N2CCNCC2OC=O)c1
InChIInChI=1S/C28H31N7O4/c1-19-14-24(28-31-27(33-39-28)23-4-2-21(3-5-23)22-7-12-37-13-8-22)32-35(19)17-20-6-9-30-25(15-20)34-11-10-29-16-26(34)38-18-36/h2-6,9,14-15,18,22,26,29H,7-8,10-13,16-17H2,1H3
InChIKeySNLDRTQWHVENJG-UHFFFAOYSA-N
XLogP3.15
TPSA120.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate?
The IUPAC name of [1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate (CID 140612916) is [1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate.
What is the SMILES notation for [1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate?
The canonical SMILES for [1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate is Cc1cc(-c2nc(-c3ccc(C4CCOCC4)cc3)no2)nn1Cc1ccnc(N2CCNCC2OC=O)c1.
What is the InChIKey of [1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate?
The InChIKey is SNLDRTQWHVENJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-19-14-24(28-31-27(33-39-28)23-4-2-21(3-5-23)22-7-12-37-13-8-22)32-35(19)17-20-6-9-30-25(15-20)34-11-10-29-16-26(34)38-18-36/h2-6,9,14-15,18,22,26,29H,7-8,10-13,16-17H2,1H3.
What are the key properties of [1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate?
[1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate has a molecular weight of 529.60 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperazin-2-yl] formate is sourced from PubChem (CID 140612916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).