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

C22H18ClFN4O3 — CID 3944640

IUPAC3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1OC
InChIInChI=1S/C22H18ClFN4O3/c1-13-18(21(23)28(27-13)17-7-4-15(24)5-8-17)10-14(12-25)22(29)26-16-6-9-19(30-2)20(11-16)31-3/h4-11H,1-3H3,(H,26,29)
InChIKeyDATUERXJNUTOBB-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.54
Rot. Bonds6

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

3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 3944640) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID3944640
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1OC
InChIInChI=1S/C22H18ClFN4O3/c1-13-18(21(23)28(27-13)17-7-4-15(24)5-8-17)10-14(12-25)22(29)26-16-6-9-19(30-2)20(11-16)31-3/h4-11H,1-3H3,(H,26,29)
InChIKeyDATUERXJNUTOBB-UHFFFAOYSA-N
XLogP4.54
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide (CID 3944640) is 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)C(C#N)=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1OC.
What is the InChIKey of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is DATUERXJNUTOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-13-18(21(23)28(27-13)17-7-4-15(24)5-8-17)10-14(12-25)22(29)26-16-6-9-19(30-2)20(11-16)31-3/h4-11H,1-3H3,(H,26,29).
What are the key properties of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide?
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 440.86 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3944640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).