2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid

C9H11N3O4 — CID 77102383

IUPAC2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid
SMILESCCC(=CCn1cc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C9H11N3O4/c1-2-7(9(13)14)3-4-11-6-8(5-10-11)12(15)16/h3,5-6H,2,4H2,1H3,(H,13,14)
InChIKeySPJTYFOAJCLHDC-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.21
Rot. Bonds5

About 2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid

2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid (PubChem CID 77102383) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid
PubChem CID77102383
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid
SMILESCCC(=CCn1cc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C9H11N3O4/c1-2-7(9(13)14)3-4-11-6-8(5-10-11)12(15)16/h3,5-6H,2,4H2,1H3,(H,13,14)
InChIKeySPJTYFOAJCLHDC-UHFFFAOYSA-N
XLogP1.21
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid (CID 77102383) is 2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid is CCC(=CCn1cc([N+](=O)[O-])cn1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid?
The InChIKey is SPJTYFOAJCLHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-2-7(9(13)14)3-4-11-6-8(5-10-11)12(15)16/h3,5-6H,2,4H2,1H3,(H,13,14).
What are the key properties of 2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid?
2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid has a molecular weight of 225.20 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 77102383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).