4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine

C13H20ClN5O2 — CID 176515710

IUPAC4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine
SMILESCC1=NN(Cc2nnc(CCl)o2)C(CN2CCOCC2)C1
InChIInChI=1S/C13H20ClN5O2/c1-10-6-11(8-18-2-4-20-5-3-18)19(17-10)9-13-16-15-12(7-14)21-13/h11H,2-9H2,1H3
InChIKeyMBJHTXPGQMJXPK-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.09
Rot. Bonds5

About 4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine

4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine (PubChem CID 176515710) has the molecular formula C13H20ClN5O2 and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine
PubChem CID176515710
Molecular FormulaC13H20ClN5O2
Molecular Weight313.79 g/mol
Exact Mass313.13
IUPAC Name4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine
SMILESCC1=NN(Cc2nnc(CCl)o2)C(CN2CCOCC2)C1
InChIInChI=1S/C13H20ClN5O2/c1-10-6-11(8-18-2-4-20-5-3-18)19(17-10)9-13-16-15-12(7-14)21-13/h11H,2-9H2,1H3
InChIKeyMBJHTXPGQMJXPK-UHFFFAOYSA-N
XLogP1.09
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine (CID 176515710) is 4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine is CC1=NN(Cc2nnc(CCl)o2)C(CN2CCOCC2)C1.
What is the InChIKey of 4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine?
The InChIKey is MBJHTXPGQMJXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O2/c1-10-6-11(8-18-2-4-20-5-3-18)19(17-10)9-13-16-15-12(7-14)21-13/h11H,2-9H2,1H3.
What are the key properties of 4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine?
4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine has a molecular weight of 313.79 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-3,4-dihydropyrazol-3-yl]methyl]morpholine is sourced from PubChem (CID 176515710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).