4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one

C8H8F3N3O — CID 175932253

IUPAC4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC=C(C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C8H8F3N3O/c1-4(2)13-5-3-12-14-7(15)6(5)8(9,10)11/h3H,1H2,2H3,(H2,13,14,15)
InChIKeyQTVBXEUAWSPGJC-UHFFFAOYSA-N
MW219.17 g/mol
LogP1.73
Rot. Bonds2

About 4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 175932253) has the molecular formula C8H8F3N3O and a molecular weight of 219.17 g/mol. Its IUPAC name is 4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID175932253
Molecular FormulaC8H8F3N3O
Molecular Weight219.17 g/mol
Exact Mass219.06
IUPAC Name4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC=C(C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C8H8F3N3O/c1-4(2)13-5-3-12-14-7(15)6(5)8(9,10)11/h3H,1H2,2H3,(H2,13,14,15)
InChIKeyQTVBXEUAWSPGJC-UHFFFAOYSA-N
XLogP1.73
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 175932253) is 4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one is C=C(C)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is QTVBXEUAWSPGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O/c1-4(2)13-5-3-12-14-7(15)6(5)8(9,10)11/h3H,1H2,2H3,(H2,13,14,15).
What are the key properties of 4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 219.17 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175932253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).