(E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C20H15N5O4 — CID 1356260

IUPAC(E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N5O4/c1-29-18-8-7-13(10-17(18)25(27)28)19-15(9-14(11-21)20(22)26)12-24(23-19)16-5-3-2-4-6-16/h2-10,12H,1H3,(H2,22,26)/b14-9+
InChIKeyPSMNJSPFIFYKLS-NTEUORMPSA-N
MW389.37 g/mol
LogP2.85
Rot. Bonds6

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

(E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 1356260) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID1356260
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name(E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N5O4/c1-29-18-8-7-13(10-17(18)25(27)28)19-15(9-14(11-21)20(22)26)12-24(23-19)16-5-3-2-4-6-16/h2-10,12H,1H3,(H2,22,26)/b14-9+
InChIKeyPSMNJSPFIFYKLS-NTEUORMPSA-N
XLogP2.85
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 1356260) is (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is PSMNJSPFIFYKLS-NTEUORMPSA-N. The full InChI is InChI=1S/C20H15N5O4/c1-29-18-8-7-13(10-17(18)25(27)28)19-15(9-14(11-21)20(22)26)12-24(23-19)16-5-3-2-4-6-16/h2-10,12H,1H3,(H2,22,26)/b14-9+.
What are the key properties of (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 389.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 1356260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).