2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid

C21H22N2O3 — CID 86766695

IUPAC2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(COc3ccccc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H22N2O3/c1-15-20(12-21(24)25)16(2)23(22-15)13-17-8-10-18(11-9-17)14-26-19-6-4-3-5-7-19/h3-11H,12-14H2,1-2H3,(H,24,25)
InChIKeyXWHWMERKJDDQNY-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.75
Rot. Bonds7

About 2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 86766695) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID86766695
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(COc3ccccc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H22N2O3/c1-15-20(12-21(24)25)16(2)23(22-15)13-17-8-10-18(11-9-17)14-26-19-6-4-3-5-7-19/h3-11H,12-14H2,1-2H3,(H,24,25)
InChIKeyXWHWMERKJDDQNY-UHFFFAOYSA-N
XLogP3.75
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 86766695) is 2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(COc3ccccc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is XWHWMERKJDDQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15-20(12-21(24)25)16(2)23(22-15)13-17-8-10-18(11-9-17)14-26-19-6-4-3-5-7-19/h3-11H,12-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 350.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).