(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide

C22H19ClN4O2 — CID 2419654

IUPAC(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C22H19ClN4O2/c1-3-29-20-12-8-7-11-19(20)25-22(28)16(14-24)13-18-15(2)26-27(21(18)23)17-9-5-4-6-10-17/h4-13H,3H2,1-2H3,(H,25,28)/b16-13+
InChIKeyOVKRFTSPTRSSMV-DTQAZKPQSA-N
MW406.87 g/mol
LogP4.78
Rot. Bonds6

About (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide (PubChem CID 2419654) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
PubChem CID2419654
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C22H19ClN4O2/c1-3-29-20-12-8-7-11-19(20)25-22(28)16(14-24)13-18-15(2)26-27(21(18)23)17-9-5-4-6-10-17/h4-13H,3H2,1-2H3,(H,25,28)/b16-13+
InChIKeyOVKRFTSPTRSSMV-DTQAZKPQSA-N
XLogP4.78
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 ≤ 54.78
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 (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide (CID 2419654) is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide is CCOc1ccccc1NC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The InChIKey is OVKRFTSPTRSSMV-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-3-29-20-12-8-7-11-19(20)25-22(28)16(14-24)13-18-15(2)26-27(21(18)23)17-9-5-4-6-10-17/h4-13H,3H2,1-2H3,(H,25,28)/b16-13+.
What are the key properties of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide has a molecular weight of 406.87 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2419654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).