5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid

C14H15ClN2O2 — CID 43542603

IUPAC5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2cc(C)cc(C)c2)c(Cl)c1C(=O)O
InChIInChI=1S/C14H15ClN2O2/c1-4-11-12(14(18)19)13(15)17(16-11)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3,(H,18,19)
InChIKeyKLORLBDVDLJHTG-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.40
Rot. Bonds3

About 5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid

5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid (PubChem CID 43542603) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid
PubChem CID43542603
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2cc(C)cc(C)c2)c(Cl)c1C(=O)O
InChIInChI=1S/C14H15ClN2O2/c1-4-11-12(14(18)19)13(15)17(16-11)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3,(H,18,19)
InChIKeyKLORLBDVDLJHTG-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid (CID 43542603) is 5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid is CCc1nn(-c2cc(C)cc(C)c2)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid?
The InChIKey is KLORLBDVDLJHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-4-11-12(14(18)19)13(15)17(16-11)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3,(H,18,19).
What are the key properties of 5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid?
5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid has a molecular weight of 278.74 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43542603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).