4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid

C15H17ClN2O3 — CID 167793892

IUPAC4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid
SMILESCOCCn1nc(C)c(-c2cc(Cl)ccc2C(=O)O)c1C
InChIInChI=1S/C15H17ClN2O3/c1-9-14(10(2)18(17-9)6-7-21-3)13-8-11(16)4-5-12(13)15(19)20/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyDFDFDSYPNUBMTJ-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.16
Rot. Bonds5

About 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid

4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid (PubChem CID 167793892) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid
PubChem CID167793892
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid
SMILESCOCCn1nc(C)c(-c2cc(Cl)ccc2C(=O)O)c1C
InChIInChI=1S/C15H17ClN2O3/c1-9-14(10(2)18(17-9)6-7-21-3)13-8-11(16)4-5-12(13)15(19)20/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyDFDFDSYPNUBMTJ-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,5-Dichlorophenyl)methyl]-1-(2-hydroxyethyl)-5-methyl-pyrazole-3-carboxylic acid
CID 21877104
2-Chloro-5-(1,5-dimethylpyrazol-3-yl)-4-fluorobenzoic acid
CID 53637417
2-[5-Acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid
CID 71162252
2-Chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
CID 122604084
3-(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)-5-fluorobenzoic acid
CID 164527097
4-(4-Chlorophenyl)-1-ethyl-5-fluoropyrazole-3-carboxylic acid
CID 172525309
2-(1,3,5-Trimethylpyrazol-4-yl)benzoic acid
CID 54912398
4-Fluoro-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzoic acid
CID 54912400
5-Fluoro-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzoic acid
CID 54912431
2-[(4-Chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid
CID 55172318
3-[(4-Chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoic acid
CID 63075485
2-(3,5-Dimethyl-1-propylpyrazol-4-yl)-4-fluorobenzoic acid
CID 63804635

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid?
The IUPAC name of 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid (CID 167793892) is 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid is COCCn1nc(C)c(-c2cc(Cl)ccc2C(=O)O)c1C.
What is the InChIKey of 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid?
The InChIKey is DFDFDSYPNUBMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-9-14(10(2)18(17-9)6-7-21-3)13-8-11(16)4-5-12(13)15(19)20/h4-5,8H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid?
4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid has a molecular weight of 308.77 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167793892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).