(Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide

C22H19ClN4O2 — CID 18806399

IUPAC(Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC)cc1Cl
InChIInChI=1S/C22H19ClN4O2/c1-3-29-20-10-9-15(12-19(20)23)21-17(11-16(13-24)22(28)25-2)14-27(26-21)18-7-5-4-6-8-18/h4-12,14H,3H2,1-2H3,(H,25,28)/b16-11-
InChIKeyFKDAWSLGHPWFGE-WJDWOHSUSA-N
MW406.87 g/mol
LogP4.24
Rot. Bonds6

About (Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide

(Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide (PubChem CID 18806399) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is (Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
PubChem CID18806399
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name(Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC)cc1Cl
InChIInChI=1S/C22H19ClN4O2/c1-3-29-20-10-9-15(12-19(20)23)21-17(11-16(13-24)22(28)25-2)14-27(26-21)18-7-5-4-6-8-18/h4-12,14H,3H2,1-2H3,(H,25,28)/b16-11-
InChIKeyFKDAWSLGHPWFGE-WJDWOHSUSA-N
XLogP4.24
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide (CID 18806399) is (Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC)cc1Cl.
What is the InChIKey of (Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide?
The InChIKey is FKDAWSLGHPWFGE-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-3-29-20-10-9-15(12-19(20)23)21-17(11-16(13-24)22(28)25-2)14-27(26-21)18-7-5-4-6-8-18/h4-12,14H,3H2,1-2H3,(H,25,28)/b16-11-.
What are the key properties of (Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide?
(Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide has a molecular weight of 406.87 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 18806399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).