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

C16H13ClF3N3O3 — CID 122059819

IUPAC(2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C16H13ClF3N3O3/c17-13-12(22-6-2-5-11(22)15(25)26)8-21-23(14(13)24)10-4-1-3-9(7-10)16(18,19)20/h1,3-4,7-8,11H,2,5-6H2,(H,25,26)/t11-/m0/s1
InChIKeyOIFFFJXIIBEGKS-NSHDSACASA-N
MW387.75 g/mol
LogP2.96
Rot. Bonds3

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

(2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 122059819) has the molecular formula C16H13ClF3N3O3 and a molecular weight of 387.75 g/mol. Its IUPAC name is (2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID122059819
Molecular FormulaC16H13ClF3N3O3
Molecular Weight387.75 g/mol
Exact Mass387.06
IUPAC Name(2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C16H13ClF3N3O3/c17-13-12(22-6-2-5-11(22)15(25)26)8-21-23(14(13)24)10-4-1-3-9(7-10)16(18,19)20/h1,3-4,7-8,11H,2,5-6H2,(H,25,26)/t11-/m0/s1
InChIKeyOIFFFJXIIBEGKS-NSHDSACASA-N
XLogP2.96
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.75
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]piperidin-3-yl]methyl]acetamide
CID 133274906
4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133394997
5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133301471
4-chloro-5-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 58585332
4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133354112
4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133430497
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 9206668
4-chloro-5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133454205
4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 117232945
4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
CID 133302857
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 71862867
N-cyclohexyl-N-cyclopropyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 47024593

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid (CID 122059819) is (2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl.
What is the InChIKey of (2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is OIFFFJXIIBEGKS-NSHDSACASA-N. The full InChI is InChI=1S/C16H13ClF3N3O3/c17-13-12(22-6-2-5-11(22)15(25)26)8-21-23(14(13)24)10-4-1-3-9(7-10)16(18,19)20/h1,3-4,7-8,11H,2,5-6H2,(H,25,26)/t11-/m0/s1.
What are the key properties of (2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 387.75 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122059819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).