2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide

C13H20N4O — CID 86791856

IUPAC2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1cnn(C(C)(C)C)c1
InChIInChI=1S/C13H20N4O/c1-6-7-14-12(18)10(2)16-11-8-15-17(9-11)13(3,4)5/h1,8-10,16H,7H2,2-5H3,(H,14,18)
InChIKeyXZJIYUIIIDSKEV-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.19
Rot. Bonds4

About 2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide

2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide (PubChem CID 86791856) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide
PubChem CID86791856
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1cnn(C(C)(C)C)c1
InChIInChI=1S/C13H20N4O/c1-6-7-14-12(18)10(2)16-11-8-15-17(9-11)13(3,4)5/h1,8-10,16H,7H2,2-5H3,(H,14,18)
InChIKeyXZJIYUIIIDSKEV-UHFFFAOYSA-N
XLogP1.19
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide (CID 86791856) is 2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Nc1cnn(C(C)(C)C)c1.
What is the InChIKey of 2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide?
The InChIKey is XZJIYUIIIDSKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-6-7-14-12(18)10(2)16-11-8-15-17(9-11)13(3,4)5/h1,8-10,16H,7H2,2-5H3,(H,14,18).
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide?
2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide has a molecular weight of 248.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylpyrazol-4-yl)amino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 86791856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).