6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one

C19H21F3N2O2 — CID 154774872

IUPAC6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)c1ccc(C(O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C19H21F3N2O2/c1-11(2)12-3-7-14(8-4-12)17(25)10-24-18(26)15(19(20,21)22)9-16(23-24)13-5-6-13/h3-4,7-9,11,13,17,25H,5-6,10H2,1-2H3
InChIKeyTYFDNFBOBMNTFH-UHFFFAOYSA-N
MW366.38 g/mol
LogP4.00
Rot. Bonds5

About 6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one

6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 154774872) has the molecular formula C19H21F3N2O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one
PubChem CID154774872
Molecular FormulaC19H21F3N2O2
Molecular Weight366.38 g/mol
Exact Mass366.16
IUPAC Name6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)c1ccc(C(O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C19H21F3N2O2/c1-11(2)12-3-7-14(8-4-12)17(25)10-24-18(26)15(19(20,21)22)9-16(23-24)13-5-6-13/h3-4,7-9,11,13,17,25H,5-6,10H2,1-2H3
InChIKeyTYFDNFBOBMNTFH-UHFFFAOYSA-N
XLogP4.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 94386833
5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile
CID 95341794
1-[(2R)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-oxopyridazine-3-carboxamide
CID 96108520
(3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one
CID 163605527
2-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
CID 36076857
2-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
CID 36076859
2-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 36077550
2-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 36077551
2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 36077573
2-[2-(2-Fluorophenyl)-2-hydroxyethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 45807654
2-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-6-phenylpyridazin-3-one
CID 47557182
2-[2-Hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 51091062

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one (CID 154774872) is 6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one is CC(C)c1ccc(C(O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1.
What is the InChIKey of 6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is TYFDNFBOBMNTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2/c1-11(2)12-3-7-14(8-4-12)17(25)10-24-18(26)15(19(20,21)22)9-16(23-24)13-5-6-13/h3-4,7-9,11,13,17,25H,5-6,10H2,1-2H3.
What are the key properties of 6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one?
6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 366.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 154774872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).