5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one

C21H30N4O — CID 97284120

IUPAC5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)N1CC[C@H](Cn2ncc(N(C)CCc3ccccc3)cc2=O)C1
InChIInChI=1S/C21H30N4O/c1-17(2)24-12-10-19(15-24)16-25-21(26)13-20(14-22-25)23(3)11-9-18-7-5-4-6-8-18/h4-8,13-14,17,19H,9-12,15-16H2,1-3H3/t19-/m0/s1
InChIKeyYLFWLVRIWLVZDZ-IBGZPJMESA-N
MW354.50 g/mol
LogP2.65
Rot. Bonds7

About 5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one

5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one (PubChem CID 97284120) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one
PubChem CID97284120
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)N1CC[C@H](Cn2ncc(N(C)CCc3ccccc3)cc2=O)C1
InChIInChI=1S/C21H30N4O/c1-17(2)24-12-10-19(15-24)16-25-21(26)13-20(14-22-25)23(3)11-9-18-7-5-4-6-8-18/h4-8,13-14,17,19H,9-12,15-16H2,1-3H3/t19-/m0/s1
InChIKeyYLFWLVRIWLVZDZ-IBGZPJMESA-N
XLogP2.65
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one (CID 97284120) is 5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one is CC(C)N1CC[C@H](Cn2ncc(N(C)CCc3ccccc3)cc2=O)C1.
What is the InChIKey of 5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one?
The InChIKey is YLFWLVRIWLVZDZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N4O/c1-17(2)24-12-10-19(15-24)16-25-21(26)13-20(14-22-25)23(3)11-9-18-7-5-4-6-8-18/h4-8,13-14,17,19H,9-12,15-16H2,1-3H3/t19-/m0/s1.
What are the key properties of 5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one?
5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one has a molecular weight of 354.50 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(2-phenylethyl)amino]-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 97284120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).