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

C9H12N2O4 — CID 2791626

IUPAC2-(3,5-dimethylpyrazol-1-yl)butanedioic acid
SMILESCc1cc(C)n(C(CC(=O)O)C(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-5-3-6(2)11(10-5)7(9(14)15)4-8(12)13/h3,7H,4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyHIDNTNUHODANDK-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.60
Rot. Bonds4

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

2-(3,5-dimethylpyrazol-1-yl)butanedioic acid (PubChem CID 2791626) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)butanedioic acid
PubChem CID2791626
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)butanedioic acid
SMILESCc1cc(C)n(C(CC(=O)O)C(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-5-3-6(2)11(10-5)7(9(14)15)4-8(12)13/h3,7H,4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyHIDNTNUHODANDK-UHFFFAOYSA-N
XLogP0.60
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid
CID 572875
4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
CID 3159309
2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 596118
3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 3131824
2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)succinic acid
CID 2827025
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 2758649
2-(3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acid
CID 6485412
2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid
CID 6485707
2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 17024663
2-(4-Iodo-3,5-dimethyl-1H-pyrazol-1-yl)succinic acid
CID 616666
2,3-Bis-(3,5-dimethyl-pyrazol-1-YL)-succinic acid dimethyl ester
CID 351562
5-(Difluoromethyl)-3-methyl-1H-pyrazole-1-acetic acid
CID 4175028

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)butanedioic acid?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)butanedioic acid (CID 2791626) is 2-(3,5-dimethylpyrazol-1-yl)butanedioic acid.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)butanedioic acid?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)butanedioic acid is Cc1cc(C)n(C(CC(=O)O)C(=O)O)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)butanedioic acid?
The InChIKey is HIDNTNUHODANDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5-3-6(2)11(10-5)7(9(14)15)4-8(12)13/h3,7H,4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)butanedioic acid?
2-(3,5-dimethylpyrazol-1-yl)butanedioic acid has a molecular weight of 212.20 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)butanedioic acid is sourced from PubChem (CID 2791626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).