4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid

C15H17ClN2O3 — CID 19618748

IUPAC4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(C(C)C)cc1OCn1cc(Cl)c(C(=O)O)n1
InChIInChI=1S/C15H17ClN2O3/c1-9(2)11-5-4-10(3)13(6-11)21-8-18-7-12(16)14(17-18)15(19)20/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKeyATBJPTWPONHUCV-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.70
Rot. Bonds5

About 4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid

4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid (PubChem CID 19618748) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is 4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid
PubChem CID19618748
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(C(C)C)cc1OCn1cc(Cl)c(C(=O)O)n1
InChIInChI=1S/C15H17ClN2O3/c1-9(2)11-5-4-10(3)13(6-11)21-8-18-7-12(16)14(17-18)15(19)20/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKeyATBJPTWPONHUCV-UHFFFAOYSA-N
XLogP3.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618768
4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618777
4-chloro-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618822
1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43516929
5-chloro-6-(2-methyl-5-propan-2-ylphenoxy)pyridine-3-carboxylic acid
CID 63459288
4-chloro-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017348
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]imidazole;oxalic acid
CID 44828386
5-chloro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiadiazole
CID 60673612
3,3-dimethyl-1-(2-methyl-5-propan-2-ylphenoxy)butan-2-one
CID 60623601

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid (CID 19618748) is 4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid is Cc1ccc(C(C)C)cc1OCn1cc(Cl)c(C(=O)O)n1.
What is the InChIKey of 4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid?
The InChIKey is ATBJPTWPONHUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-9(2)11-5-4-10(3)13(6-11)21-8-18-7-12(16)14(17-18)15(19)20/h4-7,9H,8H2,1-3H3,(H,19,20).
What are the key properties of 4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid?
4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid has a molecular weight of 308.77 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19618748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).