3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine

C13H21N3O — CID 103019540

IUPAC3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine
SMILESCC(=CCc1cnn(C)c1)CC1COCCN1
InChIInChI=1S/C13H21N3O/c1-11(7-13-10-17-6-5-14-13)3-4-12-8-15-16(2)9-12/h3,8-9,13-14H,4-7,10H2,1-2H3
InChIKeyNFXOLAVMBHKTPV-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.29
Rot. Bonds4

About 3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine

3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine (PubChem CID 103019540) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine.

Molecular Properties

Compound Name3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine
PubChem CID103019540
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine
SMILESCC(=CCc1cnn(C)c1)CC1COCCN1
InChIInChI=1S/C13H21N3O/c1-11(7-13-10-17-6-5-14-13)3-4-12-8-15-16(2)9-12/h3,8-9,13-14H,4-7,10H2,1-2H3
InChIKeyNFXOLAVMBHKTPV-UHFFFAOYSA-N
XLogP1.29
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine?
The IUPAC name of 3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine (CID 103019540) is 3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine.
What is the SMILES notation for 3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine?
The canonical SMILES for 3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine is CC(=CCc1cnn(C)c1)CC1COCCN1.
What is the InChIKey of 3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine?
The InChIKey is NFXOLAVMBHKTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(7-13-10-17-6-5-14-13)3-4-12-8-15-16(2)9-12/h3,8-9,13-14H,4-7,10H2,1-2H3.
What are the key properties of 3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine?
3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine has a molecular weight of 235.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(1-methylpyrazol-4-yl)but-2-enyl]morpholine is sourced from PubChem (CID 103019540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).