N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide

C17H21N3O — CID 166924888

IUPACN-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccn(CCCCC)n2)cc1
InChIInChI=1S/C17H21N3O/c1-3-5-6-12-20-13-11-16(19-20)14-7-9-15(10-8-14)18-17(21)4-2/h4,7-11,13H,2-3,5-6,12H2,1H3,(H,18,21)
InChIKeyOFQUDJGAKDKWLJ-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.86
Rot. Bonds7

About N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide

N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide (PubChem CID 166924888) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide
PubChem CID166924888
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC NameN-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccn(CCCCC)n2)cc1
InChIInChI=1S/C17H21N3O/c1-3-5-6-12-20-13-11-16(19-20)14-7-9-15(10-8-14)18-17(21)4-2/h4,7-11,13H,2-3,5-6,12H2,1H3,(H,18,21)
InChIKeyOFQUDJGAKDKWLJ-UHFFFAOYSA-N
XLogP3.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide (CID 166924888) is N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2ccn(CCCCC)n2)cc1.
What is the InChIKey of N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide?
The InChIKey is OFQUDJGAKDKWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-3-5-6-12-20-13-11-16(19-20)14-7-9-15(10-8-14)18-17(21)4-2/h4,7-11,13H,2-3,5-6,12H2,1H3,(H,18,21).
What are the key properties of N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide?
N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide has a molecular weight of 283.38 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 166924888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).