2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid

C25H22N2O3 — CID 67607503

IUPAC2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C25H22N2O3/c1-18-22(16-24(28)29)25(19-10-4-2-5-11-19)26-27(18)17-20-12-8-9-15-23(20)30-21-13-6-3-7-14-21/h2-15H,16-17H2,1H3,(H,28,29)
InChIKeyZFCGJBJHJLQNTG-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.33
Rot. Bonds7

About 2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid

2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid (PubChem CID 67607503) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid
PubChem CID67607503
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C25H22N2O3/c1-18-22(16-24(28)29)25(19-10-4-2-5-11-19)26-27(18)17-20-12-8-9-15-23(20)30-21-13-6-3-7-14-21/h2-15H,16-17H2,1H3,(H,28,29)
InChIKeyZFCGJBJHJLQNTG-UHFFFAOYSA-N
XLogP5.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid (CID 67607503) is 2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1Oc1ccccc1.
What is the InChIKey of 2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid?
The InChIKey is ZFCGJBJHJLQNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-18-22(16-24(28)29)25(19-10-4-2-5-11-19)26-27(18)17-20-12-8-9-15-23(20)30-21-13-6-3-7-14-21/h2-15H,16-17H2,1H3,(H,28,29).
What are the key properties of 2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid?
2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid has a molecular weight of 398.46 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 67607503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).