2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid

C13H12ClFN2O2 — CID 55172318

IUPAC2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid
SMILESCc1nn(Cc2ccc(F)cc2C(=O)O)c(C)c1Cl
InChIInChI=1S/C13H12ClFN2O2/c1-7-12(14)8(2)17(16-7)6-9-3-4-10(15)5-11(9)13(18)19/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyGPGPKHTVKURFGG-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.04
Rot. Bonds3

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

2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid (PubChem CID 55172318) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid
PubChem CID55172318
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid
SMILESCc1nn(Cc2ccc(F)cc2C(=O)O)c(C)c1Cl
InChIInChI=1S/C13H12ClFN2O2/c1-7-12(14)8(2)17(16-7)6-9-3-4-10(15)5-11(9)13(18)19/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyGPGPKHTVKURFGG-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 62128820
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19543812
5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 55172128
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19494683
[2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 62129875
3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzohydrazide
CID 102774824
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid
CID 63292695
5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 55237238
2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid
CID 63804811
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-iodobenzamide
CID 19346969
5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid
CID 66271564

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid (CID 55172318) is 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid is Cc1nn(Cc2ccc(F)cc2C(=O)O)c(C)c1Cl.
What is the InChIKey of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid?
The InChIKey is GPGPKHTVKURFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-7-12(14)8(2)17(16-7)6-9-3-4-10(15)5-11(9)13(18)19/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid?
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid has a molecular weight of 282.70 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid is sourced from PubChem (CID 55172318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).