2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide

C7H8FN3O — CID 176960189

IUPAC2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
SMILESC=C(F)C(=O)NCc1cn[nH]c1
InChIInChI=1S/C7H8FN3O/c1-5(8)7(12)9-2-6-3-10-11-4-6/h3-4H,1-2H2,(H,9,12)(H,10,11)
InChIKeyQMYOOPNCBOHZSU-UHFFFAOYSA-N
MW169.16 g/mol
LogP0.51
Rot. Bonds3

About 2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide

2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide (PubChem CID 176960189) has the molecular formula C7H8FN3O and a molecular weight of 169.16 g/mol. Its IUPAC name is 2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
PubChem CID176960189
Molecular FormulaC7H8FN3O
Molecular Weight169.16 g/mol
Exact Mass169.07
IUPAC Name2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
SMILESC=C(F)C(=O)NCc1cn[nH]c1
InChIInChI=1S/C7H8FN3O/c1-5(8)7(12)9-2-6-3-10-11-4-6/h3-4H,1-2H2,(H,9,12)(H,10,11)
InChIKeyQMYOOPNCBOHZSU-UHFFFAOYSA-N
XLogP0.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The IUPAC name of 2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide (CID 176960189) is 2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The canonical SMILES for 2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide is C=C(F)C(=O)NCc1cn[nH]c1.
What is the InChIKey of 2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The InChIKey is QMYOOPNCBOHZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN3O/c1-5(8)7(12)9-2-6-3-10-11-4-6/h3-4H,1-2H2,(H,9,12)(H,10,11).
What are the key properties of 2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide has a molecular weight of 169.16 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 176960189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).