3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid

C16H15N3O7 — CID 2389045

IUPAC3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid
SMILESCOc1ccc(-c2nn(CCC(=O)O)cc2/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O7/c1-26-13-4-2-10(8-12(13)19(24)25)16-11(3-5-14(20)21)9-18(17-16)7-6-15(22)23/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H,22,23)/b5-3+
InChIKeyLZEFLFWBENHMTL-HWKANZROSA-N
MW361.31 g/mol
LogP2.04
Rot. Bonds8

About 3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid

3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid (PubChem CID 2389045) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is 3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid
PubChem CID2389045
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC Name3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid
SMILESCOc1ccc(-c2nn(CCC(=O)O)cc2/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O7/c1-26-13-4-2-10(8-12(13)19(24)25)16-11(3-5-14(20)21)9-18(17-16)7-6-15(22)23/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H,22,23)/b5-3+
InChIKeyLZEFLFWBENHMTL-HWKANZROSA-N
XLogP2.04
TPSA144.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid (CID 2389045) is 3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid is COc1ccc(-c2nn(CCC(=O)O)cc2/C=C/C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is LZEFLFWBENHMTL-HWKANZROSA-N. The full InChI is InChI=1S/C16H15N3O7/c1-26-13-4-2-10(8-12(13)19(24)25)16-11(3-5-14(20)21)9-18(17-16)7-6-15(22)23/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H,22,23)/b5-3+.
What are the key properties of 3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid?
3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 361.31 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 2389045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).