2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid

C18H16FN3O2 — CID 71624968

IUPAC2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccncc2)nn1Cc1ccc(F)cc1
InChIInChI=1S/C18H16FN3O2/c1-12-16(10-17(23)24)18(14-6-8-20-9-7-14)21-22(12)11-13-2-4-15(19)5-3-13/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyXBTPWXUFGNTQBF-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.07
Rot. Bonds5

About 2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid

2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid (PubChem CID 71624968) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid
PubChem CID71624968
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccncc2)nn1Cc1ccc(F)cc1
InChIInChI=1S/C18H16FN3O2/c1-12-16(10-17(23)24)18(14-6-8-20-9-7-14)21-22(12)11-13-2-4-15(19)5-3-13/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyXBTPWXUFGNTQBF-UHFFFAOYSA-N
XLogP3.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid (CID 71624968) is 2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccncc2)nn1Cc1ccc(F)cc1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid?
The InChIKey is XBTPWXUFGNTQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-12-16(10-17(23)24)18(14-6-8-20-9-7-14)21-22(12)11-13-2-4-15(19)5-3-13/h2-9H,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid?
2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid has a molecular weight of 325.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 71624968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).