N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide

C13H23N3O2 — CID 166189777

IUPACN-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide
SMILESCCC(CC)n1nccc1C(=O)NOC(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-6-10(7-2)16-11(8-9-14-16)12(17)15-18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,17)
InChIKeyCZBLHUZRJZZIJJ-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.70
Rot. Bonds5

About N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide

N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide (PubChem CID 166189777) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide
PubChem CID166189777
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide
SMILESCCC(CC)n1nccc1C(=O)NOC(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-6-10(7-2)16-11(8-9-14-16)12(17)15-18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,17)
InChIKeyCZBLHUZRJZZIJJ-UHFFFAOYSA-N
XLogP2.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide (CID 166189777) is N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide is CCC(CC)n1nccc1C(=O)NOC(C)(C)C.
What is the InChIKey of N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide?
The InChIKey is CZBLHUZRJZZIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-10(7-2)16-11(8-9-14-16)12(17)15-18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,17).
What are the key properties of N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide?
N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide has a molecular weight of 253.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpropan-2-yl)oxy]-2-pentan-3-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166189777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).