4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid

C13H13ClN2O3 — CID 19618768

IUPAC4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(OCn2cc(Cl)c(C(=O)O)n2)c1
InChIInChI=1S/C13H13ClN2O3/c1-8-3-9(2)5-10(4-8)19-7-16-6-11(14)12(15-16)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyVXXADIVYFILADT-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.89
Rot. Bonds4

About 4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid

4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid (PubChem CID 19618768) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid
PubChem CID19618768
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(OCn2cc(Cl)c(C(=O)O)n2)c1
InChIInChI=1S/C13H13ClN2O3/c1-8-3-9(2)5-10(4-8)19-7-16-6-11(14)12(15-16)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyVXXADIVYFILADT-UHFFFAOYSA-N
XLogP2.89
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618777
4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618755
4-chloro-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017348
4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618737
4-chloro-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618765
4-chloro-1-(2,3-dihydro-1H-inden-5-yloxymethyl)pyrazole-3-carboxylic acid
CID 19618760
4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618781
4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618748
4-chloro-1-[(4-methylphenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618842
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618862
4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylic acid
CID 155291531
1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618869

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid (CID 19618768) is 4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid is Cc1cc(C)cc(OCn2cc(Cl)c(C(=O)O)n2)c1.
What is the InChIKey of 4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid?
The InChIKey is VXXADIVYFILADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8-3-9(2)5-10(4-8)19-7-16-6-11(14)12(15-16)13(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid?
4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid has a molecular weight of 280.71 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19618768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).