(E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide

C15H19N3OS — CID 104619972

IUPAC(E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2cc(C(C)(C)C)[nH]n2)s1
InChIInChI=1S/C15H19N3OS/c1-10-5-6-11(20-10)7-8-14(19)16-13-9-12(17-18-13)15(2,3)4/h5-9H,1-4H3,(H2,16,17,18,19)/b8-7+
InChIKeyAETMVAWOWLKCFG-BQYQJAHWSA-N
MW289.40 g/mol
LogP3.73
Rot. Bonds3

About (E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 104619972) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is (E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID104619972
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name(E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2cc(C(C)(C)C)[nH]n2)s1
InChIInChI=1S/C15H19N3OS/c1-10-5-6-11(20-10)7-8-14(19)16-13-9-12(17-18-13)15(2,3)4/h5-9H,1-4H3,(H2,16,17,18,19)/b8-7+
InChIKeyAETMVAWOWLKCFG-BQYQJAHWSA-N
XLogP3.73
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
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 (E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 104619972) is (E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2cc(C(C)(C)C)[nH]n2)s1.
What is the InChIKey of (E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is AETMVAWOWLKCFG-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-10-5-6-11(20-10)7-8-14(19)16-13-9-12(17-18-13)15(2,3)4/h5-9H,1-4H3,(H2,16,17,18,19)/b8-7+.
What are the key properties of (E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 289.40 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 104619972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).