N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide

C16H30N4O — CID 4304870

IUPACN-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide
SMILESCCCNCC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C
InChIInChI=1S/C16H30N4O/c1-8-9-17-11-14(21)18-13-10-12(15(2,3)4)19-20(13)16(5,6)7/h10,17H,8-9,11H2,1-7H3,(H,18,21)
InChIKeyPHPUYVADEHWHEK-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.87
Rot. Bonds5

About N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide

N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide (PubChem CID 4304870) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide.

Molecular Properties

Compound NameN-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide
PubChem CID4304870
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC NameN-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide
SMILESCCCNCC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C
InChIInChI=1S/C16H30N4O/c1-8-9-17-11-14(21)18-13-10-12(15(2,3)4)19-20(13)16(5,6)7/h10,17H,8-9,11H2,1-7H3,(H,18,21)
InChIKeyPHPUYVADEHWHEK-UHFFFAOYSA-N
XLogP2.87
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide?
The IUPAC name of N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide (CID 4304870) is N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide.
What is the SMILES notation for N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide?
The canonical SMILES for N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide is CCCNCC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C.
What is the InChIKey of N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide?
The InChIKey is PHPUYVADEHWHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O/c1-8-9-17-11-14(21)18-13-10-12(15(2,3)4)19-20(13)16(5,6)7/h10,17H,8-9,11H2,1-7H3,(H,18,21).
What are the key properties of N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide?
N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide has a molecular weight of 294.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide is sourced from PubChem (CID 4304870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).