N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide

C11H17N3O — CID 166406116

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cc(C(C)(C)C)nn1C
InChIInChI=1S/C11H17N3O/c1-6-10(15)12-9-7-8(11(2,3)4)13-14(9)5/h6-7H,1H2,2-5H3,(H,12,15)
InChIKeyKEJVYWARTCCGRH-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.84
Rot. Bonds2

About N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide (PubChem CID 166406116) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide
PubChem CID166406116
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cc(C(C)(C)C)nn1C
InChIInChI=1S/C11H17N3O/c1-6-10(15)12-9-7-8(11(2,3)4)13-14(9)5/h6-7H,1H2,2-5H3,(H,12,15)
InChIKeyKEJVYWARTCCGRH-UHFFFAOYSA-N
XLogP1.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.84
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 N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide (CID 166406116) is N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide is C=CC(=O)Nc1cc(C(C)(C)C)nn1C.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide?
The InChIKey is KEJVYWARTCCGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-6-10(15)12-9-7-8(11(2,3)4)13-14(9)5/h6-7H,1H2,2-5H3,(H,12,15).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide has a molecular weight of 207.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 166406116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).