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

C23H19N5O4 — CID 6511847

IUPAC(E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C23H19N5O4/c1-3-11-25-23(29)17(14-24)12-18-15-27(19-7-5-4-6-8-19)26-22(18)16-9-10-21(32-2)20(13-16)28(30)31/h3-10,12-13,15H,1,11H2,2H3,(H,25,29)/b17-12+
InChIKeyHQSJIZOFEUJXHR-SFQUDFHCSA-N
MW429.44 g/mol
LogP3.67
Rot. Bonds8

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

(E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide (PubChem CID 6511847) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
PubChem CID6511847
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name(E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C23H19N5O4/c1-3-11-25-23(29)17(14-24)12-18-15-27(19-7-5-4-6-8-19)26-22(18)16-9-10-21(32-2)20(13-16)28(30)31/h3-10,12-13,15H,1,11H2,2H3,(H,25,29)/b17-12+
InChIKeyHQSJIZOFEUJXHR-SFQUDFHCSA-N
XLogP3.67
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide (CID 6511847) is (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide?
The InChIKey is HQSJIZOFEUJXHR-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-3-11-25-23(29)17(14-24)12-18-15-27(19-7-5-4-6-8-19)26-22(18)16-9-10-21(32-2)20(13-16)28(30)31/h3-10,12-13,15H,1,11H2,2H3,(H,25,29)/b17-12+.
What are the key properties of (E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide?
(E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide has a molecular weight of 429.44 g/mol, XLogP of 3.67, 8 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]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 6511847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).