5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one

C17H20ClN3O — CID 71860325

IUPAC5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one
SMILESCC1(CCc2ccccc2)CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C17H20ClN3O/c1-17(8-7-13-5-3-2-4-6-13)9-10-21(12-17)14-11-19-20-16(22)15(14)18/h2-6,11H,7-10,12H2,1H3,(H,20,22)
InChIKeyTVZFNPGJBPHNKE-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.27
Rot. Bonds4

About 5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one (PubChem CID 71860325) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one
PubChem CID71860325
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one
SMILESCC1(CCc2ccccc2)CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C17H20ClN3O/c1-17(8-7-13-5-3-2-4-6-13)9-10-21(12-17)14-11-19-20-16(22)15(14)18/h2-6,11H,7-10,12H2,1H3,(H,20,22)
InChIKeyTVZFNPGJBPHNKE-UHFFFAOYSA-N
XLogP3.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one (CID 71860325) is 5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one is CC1(CCc2ccccc2)CCN(c2cn[nH]c(=O)c2Cl)C1.
What is the InChIKey of 5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one?
The InChIKey is TVZFNPGJBPHNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-17(8-7-13-5-3-2-4-6-13)9-10-21(12-17)14-11-19-20-16(22)15(14)18/h2-6,11H,7-10,12H2,1H3,(H,20,22).
What are the key properties of 5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one has a molecular weight of 317.82 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 71860325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).