4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid

C22H22FN3O3 — CID 123222767

IUPAC4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCc1c(C(=O)NCc2ccc(C(=O)O)cc2)c(Cc2ccc(CF)cc2)nn1C
InChIInChI=1S/C22H22FN3O3/c1-14-20(21(27)24-13-17-7-9-18(10-8-17)22(28)29)19(25-26(14)2)11-15-3-5-16(12-23)6-4-15/h3-10H,11-13H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyAJEXJGDLUKWUET-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.42
Rot. Bonds7

About 4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 123222767) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID123222767
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCc1c(C(=O)NCc2ccc(C(=O)O)cc2)c(Cc2ccc(CF)cc2)nn1C
InChIInChI=1S/C22H22FN3O3/c1-14-20(21(27)24-13-17-7-9-18(10-8-17)22(28)29)19(25-26(14)2)11-15-3-5-16(12-23)6-4-15/h3-10H,11-13H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyAJEXJGDLUKWUET-UHFFFAOYSA-N
XLogP3.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid (CID 123222767) is 4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid is Cc1c(C(=O)NCc2ccc(C(=O)O)cc2)c(Cc2ccc(CF)cc2)nn1C.
What is the InChIKey of 4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is AJEXJGDLUKWUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14-20(21(27)24-13-17-7-9-18(10-8-17)22(28)29)19(25-26(14)2)11-15-3-5-16(12-23)6-4-15/h3-10H,11-13H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 395.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[[4-(fluoromethyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 123222767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).