(E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide

C15H16FN3O — CID 75376768

IUPAC(E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide
SMILESC/C(=C\c1ccc(F)cc1)C(=O)N(C)Cc1ccn[nH]1
InChIInChI=1S/C15H16FN3O/c1-11(9-12-3-5-13(16)6-4-12)15(20)19(2)10-14-7-8-17-18-14/h3-9H,10H2,1-2H3,(H,17,18)/b11-9+
InChIKeyQOZIVSPHPUTVFT-PKNBQFBNSA-N
MW273.31 g/mol
LogP2.61
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide

(E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide (PubChem CID 75376768) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide
PubChem CID75376768
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name(E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide
SMILESC/C(=C\c1ccc(F)cc1)C(=O)N(C)Cc1ccn[nH]1
InChIInChI=1S/C15H16FN3O/c1-11(9-12-3-5-13(16)6-4-12)15(20)19(2)10-14-7-8-17-18-14/h3-9H,10H2,1-2H3,(H,17,18)/b11-9+
InChIKeyQOZIVSPHPUTVFT-PKNBQFBNSA-N
XLogP2.61
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
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 (E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide (CID 75376768) is (E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide is C/C(=C\c1ccc(F)cc1)C(=O)N(C)Cc1ccn[nH]1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide?
The InChIKey is QOZIVSPHPUTVFT-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H16FN3O/c1-11(9-12-3-5-13(16)6-4-12)15(20)19(2)10-14-7-8-17-18-14/h3-9H,10H2,1-2H3,(H,17,18)/b11-9+.
What are the key properties of (E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide has a molecular weight of 273.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 75376768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).