2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol

C12H17N3O2 — CID 79097859

IUPAC2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol
SMILESCc1nonc1Cn1ccc(C(O)C(C)C)c1
InChIInChI=1S/C12H17N3O2/c1-8(2)12(16)10-4-5-15(6-10)7-11-9(3)13-17-14-11/h4-6,8,12,16H,7H2,1-3H3
InChIKeyKPFHWVCEYQLGAP-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.92
Rot. Bonds4

About 2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol

2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol (PubChem CID 79097859) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol
PubChem CID79097859
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol
SMILESCc1nonc1Cn1ccc(C(O)C(C)C)c1
InChIInChI=1S/C12H17N3O2/c1-8(2)12(16)10-4-5-15(6-10)7-11-9(3)13-17-14-11/h4-6,8,12,16H,7H2,1-3H3
InChIKeyKPFHWVCEYQLGAP-UHFFFAOYSA-N
XLogP1.92
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol?
The IUPAC name of 2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol (CID 79097859) is 2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol.
What is the SMILES notation for 2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol?
The canonical SMILES for 2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol is Cc1nonc1Cn1ccc(C(O)C(C)C)c1.
What is the InChIKey of 2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol?
The InChIKey is KPFHWVCEYQLGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(2)12(16)10-4-5-15(6-10)7-11-9(3)13-17-14-11/h4-6,8,12,16H,7H2,1-3H3.
What are the key properties of 2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol?
2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol has a molecular weight of 235.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol is sourced from PubChem (CID 79097859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).