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

C20H15N5O4 — CID 2218141

IUPAC(Z)-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-ZROIWOOFSA-N
MW389.37 g/mol
LogP2.85
Rot. Bonds6

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

(Z)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 2218141) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID2218141
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name(Z)-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-ZROIWOOFSA-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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Related Compounds

CID 2091029
CID 2091029
CID 2178024
CID 2178024
CID 2319204
CID 2319204
CID 2471337
CID 2471337
CID 876500
CID 876500
CID 2474158
CID 2474158
CID 1356260
CID 1356260
CID 2200856
CID 2200856
CID 2383608
CID 2383608
CID 2389045
CID 2389045
CID 2474147
CID 2474147
CID 2474165
CID 2474165

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 2218141) is (Z)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-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 (Z)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is PSMNJSPFIFYKLS-ZROIWOOFSA-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 (Z)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(Z)-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 (Z)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2218141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).