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

C26H24N2O2 — CID 67608154

IUPAC2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1Cc1ccccc1
InChIInChI=1S/C26H24N2O2/c1-19-24(17-25(29)30)26(21-12-6-3-7-13-21)27-28(19)18-23-15-9-8-14-22(23)16-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3,(H,29,30)
InChIKeyDDWPZPIDSVXRQR-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.12
Rot. Bonds7

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

2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (PubChem CID 67608154) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
PubChem CID67608154
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1Cc1ccccc1
InChIInChI=1S/C26H24N2O2/c1-19-24(17-25(29)30)26(21-12-6-3-7-13-21)27-28(19)18-23-15-9-8-14-22(23)16-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3,(H,29,30)
InChIKeyDDWPZPIDSVXRQR-UHFFFAOYSA-N
XLogP5.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (CID 67608154) is 2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1Cc1ccccc1.
What is the InChIKey of 2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The InChIKey is DDWPZPIDSVXRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-19-24(17-25(29)30)26(21-12-6-3-7-13-21)27-28(19)18-23-15-9-8-14-22(23)16-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3,(H,29,30).
What are the key properties of 2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid has a molecular weight of 396.49 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 67608154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).