4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid

C11H15N3O3 — CID 70475368

IUPAC4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)(C)c1cc(NC(=O)C=CC(=O)O)n[nH]1
InChIInChI=1S/C11H15N3O3/c1-11(2,3)7-6-8(14-13-7)12-9(15)4-5-10(16)17/h4-6H,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyINDCKBLLCBJKRM-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.29
Rot. Bonds3

About 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid

4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 70475368) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID70475368
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)(C)c1cc(NC(=O)C=CC(=O)O)n[nH]1
InChIInChI=1S/C11H15N3O3/c1-11(2,3)7-6-8(14-13-7)12-9(15)4-5-10(16)17/h4-6H,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyINDCKBLLCBJKRM-UHFFFAOYSA-N
XLogP1.29
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.29
H-Bond Donors ≤ 53
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 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid (CID 70475368) is 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid is CC(C)(C)c1cc(NC(=O)C=CC(=O)O)n[nH]1.
What is the InChIKey of 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is INDCKBLLCBJKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-11(2,3)7-6-8(14-13-7)12-9(15)4-5-10(16)17/h4-6H,1-3H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid?
4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 237.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70475368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).