(E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole

C13H11ClN2O4 — CID 175353871

IUPAC(E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole
SMILESO=C(O)/C=C(/C(=O)O)c1ccc(Cl)cc1.c1cn[nH]c1
InChIInChI=1S/C10H7ClO4.C3H4N2/c11-7-3-1-6(2-4-7)8(10(14)15)5-9(12)13;1-2-4-5-3-1/h1-5H,(H,12,13)(H,14,15);1-3H,(H,4,5)/b8-5+;
InChIKeyFNEBMKDVIGUASO-HAAWTFQLSA-N
MW294.69 g/mol
LogP2.30
Rot. Bonds3

About (E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole

(E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole (PubChem CID 175353871) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole
PubChem CID175353871
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name(E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole
SMILESO=C(O)/C=C(/C(=O)O)c1ccc(Cl)cc1.c1cn[nH]c1
InChIInChI=1S/C10H7ClO4.C3H4N2/c11-7-3-1-6(2-4-7)8(10(14)15)5-9(12)13;1-2-4-5-3-1/h1-5H,(H,12,13)(H,14,15);1-3H,(H,4,5)/b8-5+;
InChIKeyFNEBMKDVIGUASO-HAAWTFQLSA-N
XLogP2.30
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.30
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 (E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole?
The IUPAC name of (E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole (CID 175353871) is (E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole.
What is the SMILES notation for (E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole?
The canonical SMILES for (E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole is O=C(O)/C=C(/C(=O)O)c1ccc(Cl)cc1.c1cn[nH]c1.
What is the InChIKey of (E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole?
The InChIKey is FNEBMKDVIGUASO-HAAWTFQLSA-N. The full InChI is InChI=1S/C10H7ClO4.C3H4N2/c11-7-3-1-6(2-4-7)8(10(14)15)5-9(12)13;1-2-4-5-3-1/h1-5H,(H,12,13)(H,14,15);1-3H,(H,4,5)/b8-5+;.
What are the key properties of (E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole?
(E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole has a molecular weight of 294.69 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)but-2-enedioic acid;1H-pyrazole is sourced from PubChem (CID 175353871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).