N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide

C9H12FN3O — CID 177014441

IUPACN-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide
SMILESC=C(Cn1cc(F)cn1)C(=O)NCC
InChIInChI=1S/C9H12FN3O/c1-3-11-9(14)7(2)5-13-6-8(10)4-12-13/h4,6H,2-3,5H2,1H3,(H,11,14)
InChIKeyCCIJEHIDMLCCNO-UHFFFAOYSA-N
MW197.21 g/mol
LogP0.71
Rot. Bonds4

About N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide

N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide (PubChem CID 177014441) has the molecular formula C9H12FN3O and a molecular weight of 197.21 g/mol. Its IUPAC name is N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide
PubChem CID177014441
Molecular FormulaC9H12FN3O
Molecular Weight197.21 g/mol
Exact Mass197.10
IUPAC NameN-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide
SMILESC=C(Cn1cc(F)cn1)C(=O)NCC
InChIInChI=1S/C9H12FN3O/c1-3-11-9(14)7(2)5-13-6-8(10)4-12-13/h4,6H,2-3,5H2,1H3,(H,11,14)
InChIKeyCCIJEHIDMLCCNO-UHFFFAOYSA-N
XLogP0.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
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 N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide?
The IUPAC name of N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide (CID 177014441) is N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide?
The canonical SMILES for N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide is C=C(Cn1cc(F)cn1)C(=O)NCC.
What is the InChIKey of N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide?
The InChIKey is CCIJEHIDMLCCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O/c1-3-11-9(14)7(2)5-13-6-8(10)4-12-13/h4,6H,2-3,5H2,1H3,(H,11,14).
What are the key properties of N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide?
N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide has a molecular weight of 197.21 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-fluoropyrazol-1-yl)methyl]prop-2-enamide is sourced from PubChem (CID 177014441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).