3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide

C16H18ClN3O — CID 91800643

IUPAC3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide
SMILESCCn1nccc1CN(C)C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O/c1-3-20-15(10-11-18-20)12-19(2)16(21)9-6-13-4-7-14(17)8-5-13/h4-11H,3,12H2,1-2H3
InChIKeyFIIYADRBWBRZHR-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.23
Rot. Bonds5

About 3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide

3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide (PubChem CID 91800643) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide
PubChem CID91800643
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide
SMILESCCn1nccc1CN(C)C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O/c1-3-20-15(10-11-18-20)12-19(2)16(21)9-6-13-4-7-14(17)8-5-13/h4-11H,3,12H2,1-2H3
InChIKeyFIIYADRBWBRZHR-UHFFFAOYSA-N
XLogP3.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide (CID 91800643) is 3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide is CCn1nccc1CN(C)C(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide?
The InChIKey is FIIYADRBWBRZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-3-20-15(10-11-18-20)12-19(2)16(21)9-6-13-4-7-14(17)8-5-13/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide?
3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide has a molecular weight of 303.79 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 91800643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).