(E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

C19H15N3O5 — CID 2319204

IUPAC(E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O5/c1-27-17-9-7-13(11-16(17)22(25)26)19-14(8-10-18(23)24)12-21(20-19)15-5-3-2-4-6-15/h2-12H,1H3,(H,23,24)/b10-8+
InChIKeyUFBIFLLBASDUOK-CSKARUKUSA-N
MW365.35 g/mol
LogP3.55
Rot. Bonds6

About (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 2319204) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID2319204
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name(E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O5/c1-27-17-9-7-13(11-16(17)22(25)26)19-14(8-10-18(23)24)12-21(20-19)15-5-3-2-4-6-15/h2-12H,1H3,(H,23,24)/b10-8+
InChIKeyUFBIFLLBASDUOK-CSKARUKUSA-N
XLogP3.55
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (CID 2319204) is (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is UFBIFLLBASDUOK-CSKARUKUSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-27-17-9-7-13(11-16(17)22(25)26)19-14(8-10-18(23)24)12-21(20-19)15-5-3-2-4-6-15/h2-12H,1H3,(H,23,24)/b10-8+.
What are the key properties of (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 365.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 2319204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).