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

C9H11ClN2O4 — CID 2828711

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid
SMILESCc1nn(C(CC(=O)O)C(=O)O)c(C)c1Cl
InChIInChI=1S/C9H11ClN2O4/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)
InChIKeySOUXFVCTLIFDJV-UHFFFAOYSA-N
MW246.65 g/mol
LogP1.25
Rot. Bonds4

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

2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid (PubChem CID 2828711) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid
PubChem CID2828711
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid
SMILESCc1nn(C(CC(=O)O)C(=O)O)c(C)c1Cl
InChIInChI=1S/C9H11ClN2O4/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)
InChIKeySOUXFVCTLIFDJV-UHFFFAOYSA-N
XLogP1.25
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
CID 919266
2-(3,5-dimethyl-1H-pyrazol-1-yl)succinic acid
CID 2791626
2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)succinic acid
CID 2827025
3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 3162904
(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid
CID 1876853
3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-propionic acid
CID 3159600
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 17024557
2-(4-Iodo-3,5-dimethyl-1H-pyrazol-1-yl)succinic acid
CID 616666
[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid
CID 1229759
3-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 7018484
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 66911458
2-[4-Chloro-3-(fluoromethyl)-5-methylpyrazol-1-yl]acetic acid
CID 71056319

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid (CID 2828711) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid is Cc1nn(C(CC(=O)O)C(=O)O)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid?
The InChIKey is SOUXFVCTLIFDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4/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).
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid has a molecular weight of 246.65 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanedioic acid is sourced from PubChem (CID 2828711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).