(2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid

C9H11BrN2O4 — CID 744346

IUPAC(2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid
SMILESCc1nn([C@@H](CC(=O)O)C(=O)O)c(C)c1Br
InChIInChI=1S/C9H11BrN2O4/c1-4-8(10)5(2)12(11-4)6(9(15)16)3-7(13)14/h6H,3H2,1-2H3,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyBOSYIMSPNWXYOX-LURJTMIESA-N
MW291.10 g/mol
LogP1.36
Rot. Bonds4

About (2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid

(2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid (PubChem CID 744346) has the molecular formula C9H11BrN2O4 and a molecular weight of 291.10 g/mol. Its IUPAC name is (2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid
PubChem CID744346
Molecular FormulaC9H11BrN2O4
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Name(2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid
SMILESCc1nn([C@@H](CC(=O)O)C(=O)O)c(C)c1Br
InChIInChI=1S/C9H11BrN2O4/c1-4-8(10)5(2)12(11-4)6(9(15)16)3-7(13)14/h6H,3H2,1-2H3,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyBOSYIMSPNWXYOX-LURJTMIESA-N
XLogP1.36
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid
CID 616666
2-(3,4-dimethyl-6-oxopyridazin-1-yl)butanedioic acid
CID 77106170
2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 17024617
(2R)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 7017609
ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate
CID 64662464
1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole
CID 15039839
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
CID 118104931
2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 64581304
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
(3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one
CID 40793297
2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 62129229
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid
CID 55038757

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid?
The IUPAC name of (2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid (CID 744346) is (2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid.
What is the SMILES notation for (2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid?
The canonical SMILES for (2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid is Cc1nn([C@@H](CC(=O)O)C(=O)O)c(C)c1Br.
What is the InChIKey of (2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid?
The InChIKey is BOSYIMSPNWXYOX-LURJTMIESA-N. The full InChI is InChI=1S/C9H11BrN2O4/c1-4-8(10)5(2)12(11-4)6(9(15)16)3-7(13)14/h6H,3H2,1-2H3,(H,13,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid?
(2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid has a molecular weight of 291.10 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid is sourced from PubChem (CID 744346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).