1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid

C15H12ClF3N4O3 — CID 122048613

IUPAC1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C1
InChIInChI=1S/C15H12ClF3N4O3/c16-12-10(22-4-3-8(7-22)14(25)26)6-21-23(13(12)24)11-2-1-9(5-20-11)15(17,18)19/h1-2,5-6,8H,3-4,7H2,(H,25,26)
InChIKeyIRWZTHWYWVDVSP-UHFFFAOYSA-N
MW388.73 g/mol
LogP2.21
Rot. Bonds3

About 1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid

1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid (PubChem CID 122048613) has the molecular formula C15H12ClF3N4O3 and a molecular weight of 388.73 g/mol. Its IUPAC name is 1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid
PubChem CID122048613
Molecular FormulaC15H12ClF3N4O3
Molecular Weight388.73 g/mol
Exact Mass388.06
IUPAC Name1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C1
InChIInChI=1S/C15H12ClF3N4O3/c16-12-10(22-4-3-8(7-22)14(25)26)6-21-23(13(12)24)11-2-1-9(5-20-11)15(17,18)19/h1-2,5-6,8H,3-4,7H2,(H,25,26)
InChIKeyIRWZTHWYWVDVSP-UHFFFAOYSA-N
XLogP2.21
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 56684792
4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55827052
2-[1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]piperidin-3-yl]acetamide
CID 133355966
4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133465469
4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133285388
2-[4-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]piperazin-1-yl]-N-methylacetamide
CID 55431755
5-chloro-6-oxo-4-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazine
CID 52874102
4,5-dichloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 7064019
4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 36657990
4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 25354922
4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55431884
4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 96528698

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid (CID 122048613) is 1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C1.
What is the InChIKey of 1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is IRWZTHWYWVDVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O3/c16-12-10(22-4-3-8(7-22)14(25)26)6-21-23(13(12)24)11-2-1-9(5-20-11)15(17,18)19/h1-2,5-6,8H,3-4,7H2,(H,25,26).
What are the key properties of 1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid?
1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 388.73 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).