4-(1-tert-butylpyrazol-4-yl)but-3-ynamide

C11H15N3O — CID 170473000

IUPAC4-(1-tert-butylpyrazol-4-yl)but-3-ynamide
SMILESCC(C)(C)n1cc(C#CCC(N)=O)cn1
InChIInChI=1S/C11H15N3O/c1-11(2,3)14-8-9(7-13-14)5-4-6-10(12)15/h7-8H,6H2,1-3H3,(H2,12,15)
InChIKeyNGMDTFYJQZORJU-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.87
Rot. Bonds1

About 4-(1-tert-butylpyrazol-4-yl)but-3-ynamide

4-(1-tert-butylpyrazol-4-yl)but-3-ynamide (PubChem CID 170473000) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-(1-tert-butylpyrazol-4-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(1-tert-butylpyrazol-4-yl)but-3-ynamide
PubChem CID170473000
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name4-(1-tert-butylpyrazol-4-yl)but-3-ynamide
SMILESCC(C)(C)n1cc(C#CCC(N)=O)cn1
InChIInChI=1S/C11H15N3O/c1-11(2,3)14-8-9(7-13-14)5-4-6-10(12)15/h7-8H,6H2,1-3H3,(H2,12,15)
InChIKeyNGMDTFYJQZORJU-UHFFFAOYSA-N
XLogP0.87
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butylpyrazol-4-yl)but-3-ynamide?
The IUPAC name of 4-(1-tert-butylpyrazol-4-yl)but-3-ynamide (CID 170473000) is 4-(1-tert-butylpyrazol-4-yl)but-3-ynamide.
What is the SMILES notation for 4-(1-tert-butylpyrazol-4-yl)but-3-ynamide?
The canonical SMILES for 4-(1-tert-butylpyrazol-4-yl)but-3-ynamide is CC(C)(C)n1cc(C#CCC(N)=O)cn1.
What is the InChIKey of 4-(1-tert-butylpyrazol-4-yl)but-3-ynamide?
The InChIKey is NGMDTFYJQZORJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-11(2,3)14-8-9(7-13-14)5-4-6-10(12)15/h7-8H,6H2,1-3H3,(H2,12,15).
What are the key properties of 4-(1-tert-butylpyrazol-4-yl)but-3-ynamide?
4-(1-tert-butylpyrazol-4-yl)but-3-ynamide has a molecular weight of 205.26 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butylpyrazol-4-yl)but-3-ynamide is sourced from PubChem (CID 170473000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).