3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one

C15H14F5N3O — CID 137473741

IUPAC3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(N3CCC(F)(F)C3)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C15H14F5N3O/c16-14(17)5-6-23(8-14)12-3-1-9(7-10(12)15(18,19)20)11-2-4-13(24)22-21-11/h1,3,7H,2,4-6,8H2,(H,22,24)
InChIKeyDZHBKPFDWCVHAS-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.16
Rot. Bonds2

About 3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137473741) has the molecular formula C15H14F5N3O and a molecular weight of 347.29 g/mol. Its IUPAC name is 3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137473741
Molecular FormulaC15H14F5N3O
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(N3CCC(F)(F)C3)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C15H14F5N3O/c16-14(17)5-6-23(8-14)12-3-1-9(7-10(12)15(18,19)20)11-2-4-13(24)22-21-11/h1,3,7H,2,4-6,8H2,(H,22,24)
InChIKeyDZHBKPFDWCVHAS-UHFFFAOYSA-N
XLogP3.16
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 137473741) is 3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(N3CCC(F)(F)C3)c(C(F)(F)F)c2)=NN1.
What is the InChIKey of 3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is DZHBKPFDWCVHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F5N3O/c16-14(17)5-6-23(8-14)12-3-1-9(7-10(12)15(18,19)20)11-2-4-13(24)22-21-11/h1,3,7H,2,4-6,8H2,(H,22,24).
What are the key properties of 3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 347.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137473741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).