(E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C16H18FN3O2 — CID 39483334

IUPAC(E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCCCOc2ccccc2F)cn1
InChIInChI=1S/C16H18FN3O2/c1-20-12-13(11-19-20)7-8-16(21)18-9-4-10-22-15-6-3-2-5-14(15)17/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,18,21)/b8-7+
InChIKeyRSFCHUOXCWEELF-BQYQJAHWSA-N
MW303.34 g/mol
LogP2.16
Rot. Bonds7

About (E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 39483334) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is (E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID39483334
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name(E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCCCOc2ccccc2F)cn1
InChIInChI=1S/C16H18FN3O2/c1-20-12-13(11-19-20)7-8-16(21)18-9-4-10-22-15-6-3-2-5-14(15)17/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,18,21)/b8-7+
InChIKeyRSFCHUOXCWEELF-BQYQJAHWSA-N
XLogP2.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-N-[3-(N-ethylanilino)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 24654920
2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid
CID 79457633
(E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115628045
(E)-N-[2-(2-fluorophenoxy)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7927597
N-(2,2-diphenylpropyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74290300
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 55674374
(E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19293644
(E)-N-(2-chloroprop-2-enyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 115636816
(E)-3-(1-methylpyrazol-4-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 47110510
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide
CID 8531957
1-[2-(2-fluorophenoxy)ethyl]-3-pentylurea
CID 112970219

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 39483334) is (E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)NCCCOc2ccccc2F)cn1.
What is the InChIKey of (E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is RSFCHUOXCWEELF-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-20-12-13(11-19-20)7-8-16(21)18-9-4-10-22-15-6-3-2-5-14(15)17/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,18,21)/b8-7+.
What are the key properties of (E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 303.34 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 39483334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).