N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide

C16H18FN3O2 — CID 166415437

IUPACN-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cc(C)nn1C)c1ccc(F)c(OC)c1
InChIInChI=1S/C16H18FN3O2/c1-5-16(21)20(10-13-8-11(2)18-19(13)3)12-6-7-14(17)15(9-12)22-4/h5-9H,1,10H2,2-4H3
InChIKeyULPXRZBPODQNIH-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.60
Rot. Bonds5

About N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide

N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide (PubChem CID 166415437) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide
PubChem CID166415437
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC NameN-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cc(C)nn1C)c1ccc(F)c(OC)c1
InChIInChI=1S/C16H18FN3O2/c1-5-16(21)20(10-13-8-11(2)18-19(13)3)12-6-7-14(17)15(9-12)22-4/h5-9H,1,10H2,2-4H3
InChIKeyULPXRZBPODQNIH-UHFFFAOYSA-N
XLogP2.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide (CID 166415437) is N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide is C=CC(=O)N(Cc1cc(C)nn1C)c1ccc(F)c(OC)c1.
What is the InChIKey of N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide?
The InChIKey is ULPXRZBPODQNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-5-16(21)20(10-13-8-11(2)18-19(13)3)12-6-7-14(17)15(9-12)22-4/h5-9H,1,10H2,2-4H3.
What are the key properties of N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide?
N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide has a molecular weight of 303.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 166415437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).