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

C21H16ClFN4O2 — CID 3344408

IUPAC3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)C(C#N)=Cc1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C21H16ClFN4O2/c1-13-17(20(22)27(26-13)16-9-7-15(23)8-10-16)11-14(12-24)21(28)25-18-5-3-4-6-19(18)29-2/h3-11H,1-2H3,(H,25,28)
InChIKeyBCNLCUFGFQQWSA-UHFFFAOYSA-N
MW410.84 g/mol
LogP4.53
Rot. Bonds5

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

3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 3344408) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID3344408
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)C(C#N)=Cc1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C21H16ClFN4O2/c1-13-17(20(22)27(26-13)16-9-7-15(23)8-10-16)11-14(12-24)21(28)25-18-5-3-4-6-19(18)29-2/h3-11H,1-2H3,(H,25,28)
InChIKeyBCNLCUFGFQQWSA-UHFFFAOYSA-N
XLogP4.53
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.53
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 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (CID 3344408) is 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)C(C#N)=Cc1c(C)nn(-c2ccc(F)cc2)c1Cl.
What is the InChIKey of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is BCNLCUFGFQQWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-13-17(20(22)27(26-13)16-9-7-15(23)8-10-16)11-14(12-24)21(28)25-18-5-3-4-6-19(18)29-2/h3-11H,1-2H3,(H,25,28).
What are the key properties of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 410.84 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3344408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).