(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide

C22H18ClFN4O2 — CID 2093138

IUPAC(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C22H18ClFN4O2/c1-3-30-20-7-5-4-6-19(20)26-22(29)15(13-25)12-18-14(2)27-28(21(18)23)17-10-8-16(24)9-11-17/h4-12H,3H2,1-2H3,(H,26,29)/b15-12+
InChIKeyKOJMQZTXTAWQCS-NTCAYCPXSA-N
MW424.86 g/mol
LogP4.92
Rot. Bonds6

About (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide (PubChem CID 2093138) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
PubChem CID2093138
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C22H18ClFN4O2/c1-3-30-20-7-5-4-6-19(20)26-22(29)15(13-25)12-18-14(2)27-28(21(18)23)17-10-8-16(24)9-11-17/h4-12H,3H2,1-2H3,(H,26,29)/b15-12+
InChIKeyKOJMQZTXTAWQCS-NTCAYCPXSA-N
XLogP4.92
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.92
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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Related Compounds

5-chloro-N-(2-methoxyphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2047123
3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2092894
3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 2128351
3-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 2419654
2-(2-chloro-4-fluorophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 2537230
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106832
3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 2092898
(E)-N-(2,5-diethoxyphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 25664497
2-(4-chlorophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide
CID 9501782
N'-[(E)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenoxyacetohydrazide
CID 9559561
5-chloro-N-(2-methoxy-5-methylphenyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 1926053
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3344408

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide (CID 2093138) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide is CCOc1ccccc1NC(=O)/C(C#N)=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl.
What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The InChIKey is KOJMQZTXTAWQCS-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-3-30-20-7-5-4-6-19(20)26-22(29)15(13-25)12-18-14(2)27-28(21(18)23)17-10-8-16(24)9-11-17/h4-12H,3H2,1-2H3,(H,26,29)/b15-12+.
What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide has a molecular weight of 424.86 g/mol, XLogP of 4.92, 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-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2093138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).