N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide

C22H19FN4O3 — CID 139005653

IUPACN-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)ccc1F
InChIInChI=1S/C22H19FN4O3/c1-4-19(28)25-18-12-15(10-11-17(18)23)24-22(30)21(29)20-13(2)26-27(14(20)3)16-8-6-5-7-9-16/h4-12H,1H2,2-3H3,(H,24,30)(H,25,28)
InChIKeySNJRPYCANXZKGP-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.57
Rot. Bonds6

About N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide

N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide (PubChem CID 139005653) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide
PubChem CID139005653
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC NameN-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)ccc1F
InChIInChI=1S/C22H19FN4O3/c1-4-19(28)25-18-12-15(10-11-17(18)23)24-22(30)21(29)20-13(2)26-27(14(20)3)16-8-6-5-7-9-16/h4-12H,1H2,2-3H3,(H,24,30)(H,25,28)
InChIKeySNJRPYCANXZKGP-UHFFFAOYSA-N
XLogP3.57
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide (CID 139005653) is N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)ccc1F.
What is the InChIKey of N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide?
The InChIKey is SNJRPYCANXZKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-4-19(28)25-18-12-15(10-11-17(18)23)24-22(30)21(29)20-13(2)26-27(14(20)3)16-8-6-5-7-9-16/h4-12H,1H2,2-3H3,(H,24,30)(H,25,28).
What are the key properties of N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide?
N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide has a molecular weight of 406.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 139005653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).