3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid

C19H17FN2O2 — CID 176915052

IUPAC3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
SMILESCc1nn(Cc2cccc(C(=O)O)c2F)c(C)c1-c1ccccc1
InChIInChI=1S/C19H17FN2O2/c1-12-17(14-7-4-3-5-8-14)13(2)22(21-12)11-15-9-6-10-16(18(15)20)19(23)24/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeyRPAVKVZEORYOTE-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.05
Rot. Bonds4

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

3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid (PubChem CID 176915052) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
PubChem CID176915052
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
SMILESCc1nn(Cc2cccc(C(=O)O)c2F)c(C)c1-c1ccccc1
InChIInChI=1S/C19H17FN2O2/c1-12-17(14-7-4-3-5-8-14)13(2)22(21-12)11-15-9-6-10-16(18(15)20)19(23)24/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeyRPAVKVZEORYOTE-UHFFFAOYSA-N
XLogP4.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
3-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-benzoic acid
CID 839868
3-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 736757
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819613
1-Isobutyl-3,4-diphenylpyrazole-5-acetic acid
CID 68676
2-[4-[(4-Carbamoyl-5-propan-2-yl-2-propylpyrazol-3-yl)methyl]phenyl]benzoic acid
CID 44367877
2''-(5-Ethyl-3,4-diphenyl-pyrazol-1-yl)-biphenyl-3-carboxylic acid
CID 44441314
1-(4,4-Difluorocyclohexyl)-3-propylindazole-5-carboxylic acid
CID 168273954
2-[1-[(2-Benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 67607274
1-Benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid
CID 98725985
4-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}benzoic acid
CID 948672
5-[[4-(2-Carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid
CID 10716309

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid (CID 176915052) is 3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid is Cc1nn(Cc2cccc(C(=O)O)c2F)c(C)c1-c1ccccc1.
What is the InChIKey of 3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is RPAVKVZEORYOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-12-17(14-7-4-3-5-8-14)13(2)22(21-12)11-15-9-6-10-16(18(15)20)19(23)24/h3-10H,11H2,1-2H3,(H,23,24).
What are the key properties of 3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid?
3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 324.36 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 176915052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).