3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid

C19H20FN3O4 — CID 97338910

IUPAC3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)c2nn(-c3cccc(F)c3)ccc2=O)C1
InChIInChI=1S/C19H20FN3O4/c20-14-4-1-5-15(11-14)23-10-8-16(24)18(21-23)19(27)22-9-2-3-13(12-22)6-7-17(25)26/h1,4-5,8,10-11,13H,2-3,6-7,9,12H2,(H,25,26)/t13-/m0/s1
InChIKeyMDGCHVMJFCZDRM-ZDUSSCGKSA-N
MW373.38 g/mol
LogP2.09
Rot. Bonds5

About 3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 97338910) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is 3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID97338910
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)c2nn(-c3cccc(F)c3)ccc2=O)C1
InChIInChI=1S/C19H20FN3O4/c20-14-4-1-5-15(11-14)23-10-8-16(24)18(21-23)19(27)22-9-2-3-13(12-22)6-7-17(25)26/h1,4-5,8,10-11,13H,2-3,6-7,9,12H2,(H,25,26)/t13-/m0/s1
InChIKeyMDGCHVMJFCZDRM-ZDUSSCGKSA-N
XLogP2.09
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3-fluorophenyl)pyrrolidin-3-yl]propanoic acid
CID 83981502
3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 124695893
3-[(3R)-1-[(2R)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124691959
3-[(3R)-1-[(2S)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124688333
[1-(3-fluorophenyl)pyrazol-3-yl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 95583484
4-[[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 75429283
N-[(3R)-1-[1-(3-fluorophenyl)pyrazole-3-carbonyl]piperidin-3-yl]acetamide
CID 94801589
3-[(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124697243
[3-(2-aminoethyl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 63767654
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
[1-(3-chlorophenyl)pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110901194

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid (CID 97338910) is 3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)c2nn(-c3cccc(F)c3)ccc2=O)C1.
What is the InChIKey of 3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is MDGCHVMJFCZDRM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20FN3O4/c20-14-4-1-5-15(11-14)23-10-8-16(24)18(21-23)19(27)22-9-2-3-13(12-22)6-7-17(25)26/h1,4-5,8,10-11,13H,2-3,6-7,9,12H2,(H,25,26)/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 373.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 97338910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).