3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C16H18ClFN2O3 — CID 137377951

IUPAC3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(OC[C@H]2C[C@@H]2CO)c(Cl)c1F
InChIInChI=1S/C16H18ClFN2O3/c1-8-4-13(22)19-20-16(8)11-2-3-12(14(17)15(11)18)23-7-10-5-9(10)6-21/h2-3,8-10,21H,4-7H2,1H3,(H,19,22)/t8?,9-,10-/m1/s1
InChIKeyGDIFVVXKCIUZGQ-VXRWAFEHSA-N
MW340.78 g/mol
LogP2.35
Rot. Bonds5

About 3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377951) has the molecular formula C16H18ClFN2O3 and a molecular weight of 340.78 g/mol. Its IUPAC name is 3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377951
Molecular FormulaC16H18ClFN2O3
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(OC[C@H]2C[C@@H]2CO)c(Cl)c1F
InChIInChI=1S/C16H18ClFN2O3/c1-8-4-13(22)19-20-16(8)11-2-3-12(14(17)15(11)18)23-7-10-5-9(10)6-21/h2-3,8-10,21H,4-7H2,1H3,(H,19,22)/t8?,9-,10-/m1/s1
InChIKeyGDIFVVXKCIUZGQ-VXRWAFEHSA-N
XLogP2.35
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377951) is 3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc(OC[C@H]2C[C@@H]2CO)c(Cl)c1F.
What is the InChIKey of 3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is GDIFVVXKCIUZGQ-VXRWAFEHSA-N. The full InChI is InChI=1S/C16H18ClFN2O3/c1-8-4-13(22)19-20-16(8)11-2-3-12(14(17)15(11)18)23-7-10-5-9(10)6-21/h2-3,8-10,21H,4-7H2,1H3,(H,19,22)/t8?,9-,10-/m1/s1.
What are the key properties of 3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 340.78 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).