3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C9H13N3O — CID 68521581

IUPAC3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1C=CC(N)=O
InChIInChI=1S/C9H13N3O/c1-6-8(4-5-9(10)13)7(2)12(3)11-6/h4-5H,1-3H3,(H2,10,13)
InChIKeyLOPQAOYDTXKBMK-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.54
Rot. Bonds2

About 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 68521581) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID68521581
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1C=CC(N)=O
InChIInChI=1S/C9H13N3O/c1-6-8(4-5-9(10)13)7(2)12(3)11-6/h4-5H,1-3H3,(H2,10,13)
InChIKeyLOPQAOYDTXKBMK-UHFFFAOYSA-N
XLogP0.54
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 68521581) is 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1C=CC(N)=O.
What is the InChIKey of 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is LOPQAOYDTXKBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-6-8(4-5-9(10)13)7(2)12(3)11-6/h4-5H,1-3H3,(H2,10,13).
What are the key properties of 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 179.22 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 68521581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).