4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one

C14H25N3O — CID 116577864

IUPAC4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one
SMILESCCn1nccc1C(=O)CCC(CCN)C(C)C
InChIInChI=1S/C14H25N3O/c1-4-17-13(8-10-16-17)14(18)6-5-12(7-9-15)11(2)3/h8,10-12H,4-7,9,15H2,1-3H3
InChIKeyFSABYXSCTZBQAL-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.49
Rot. Bonds8

About 4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one

4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one (PubChem CID 116577864) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one
PubChem CID116577864
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one
SMILESCCn1nccc1C(=O)CCC(CCN)C(C)C
InChIInChI=1S/C14H25N3O/c1-4-17-13(8-10-16-17)14(18)6-5-12(7-9-15)11(2)3/h8,10-12H,4-7,9,15H2,1-3H3
InChIKeyFSABYXSCTZBQAL-UHFFFAOYSA-N
XLogP2.49
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one (CID 116577864) is 4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one is CCn1nccc1C(=O)CCC(CCN)C(C)C.
What is the InChIKey of 4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one?
The InChIKey is FSABYXSCTZBQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-4-17-13(8-10-16-17)14(18)6-5-12(7-9-15)11(2)3/h8,10-12H,4-7,9,15H2,1-3H3.
What are the key properties of 4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one?
4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one has a molecular weight of 251.37 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one is sourced from PubChem (CID 116577864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).