6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid

C14H9Cl3N4O2 — CID 134324965

IUPAC6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid
SMILESC[C@@H](c1ccc(Cl)cc1Cl)n1nc(C(=O)O)c2ncc(Cl)nc21
InChIInChI=1S/C14H9Cl3N4O2/c1-6(8-3-2-7(15)4-9(8)16)21-13-11(12(20-21)14(22)23)18-5-10(17)19-13/h2-6H,1H3,(H,22,23)/t6-/m0/s1
InChIKeyDBUNIYXTEDRLPM-LURJTMIESA-N
MW371.61 g/mol
LogP4.09
Rot. Bonds3

About 6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid

6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid (PubChem CID 134324965) has the molecular formula C14H9Cl3N4O2 and a molecular weight of 371.61 g/mol. Its IUPAC name is 6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid
PubChem CID134324965
Molecular FormulaC14H9Cl3N4O2
Molecular Weight371.61 g/mol
Exact Mass369.98
IUPAC Name6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid
SMILESC[C@@H](c1ccc(Cl)cc1Cl)n1nc(C(=O)O)c2ncc(Cl)nc21
InChIInChI=1S/C14H9Cl3N4O2/c1-6(8-3-2-7(15)4-9(8)16)21-13-11(12(20-21)14(22)23)18-5-10(17)19-13/h2-6H,1H3,(H,22,23)/t6-/m0/s1
InChIKeyDBUNIYXTEDRLPM-LURJTMIESA-N
XLogP4.09
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134210914
ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate
CID 159825810
6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine
CID 134210949
ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate;hydrochloride
CID 157338793
ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate
CID 135353198
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide
CID 134210754
1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-fluoro-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone
CID 134335301
(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid
CID 134325119
acetic acid;(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 142303165
4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one
CID 134324950
1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid
CID 134339205
3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
CID 134225210

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid?
The IUPAC name of 6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid (CID 134324965) is 6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid?
The canonical SMILES for 6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid is C[C@@H](c1ccc(Cl)cc1Cl)n1nc(C(=O)O)c2ncc(Cl)nc21.
What is the InChIKey of 6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid?
The InChIKey is DBUNIYXTEDRLPM-LURJTMIESA-N. The full InChI is InChI=1S/C14H9Cl3N4O2/c1-6(8-3-2-7(15)4-9(8)16)21-13-11(12(20-21)14(22)23)18-5-10(17)19-13/h2-6H,1H3,(H,22,23)/t6-/m0/s1.
What are the key properties of 6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid?
6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid has a molecular weight of 371.61 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylic acid is sourced from PubChem (CID 134324965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).