1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid

C16H17N3O3 — CID 122048542

IUPAC1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2cnn(Cc3ccccc3)c(=O)c2)C1
InChIInChI=1S/C16H17N3O3/c20-15-8-14(18-7-6-13(11-18)16(21)22)9-17-19(15)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,21,22)
InChIKeyOFRDEOAJYJHAPV-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.20
Rot. Bonds4

About 1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid

1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 122048542) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID122048542
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2cnn(Cc3ccccc3)c(=O)c2)C1
InChIInChI=1S/C16H17N3O3/c20-15-8-14(18-7-6-13(11-18)16(21)22)9-17-19(15)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,21,22)
InChIKeyOFRDEOAJYJHAPV-UHFFFAOYSA-N
XLogP1.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
CID 95115909
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one
CID 53202307
2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one
CID 95116029
1-(1-benzyl-6-oxopyridazin-4-yl)-N-cyclohexylpiperidine-4-carboxamide
CID 53202291
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 95114431
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 95114430
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 53202309
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 53202240
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53202272
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 95115735
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 53204140
N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]-2-methylpropanamide
CID 91911804

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid (CID 122048542) is 1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2cnn(Cc3ccccc3)c(=O)c2)C1.
What is the InChIKey of 1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is OFRDEOAJYJHAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15-8-14(18-7-6-13(11-18)16(21)22)9-17-19(15)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,21,22).
What are the key properties of 1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid?
1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).