2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid

C24H28N2O3 — CID 58071848

IUPAC2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(OCc3cccc(C)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H28N2O3/c1-4-22-21(14-24(27)28)23(5-2)26(25-22)15-18-9-11-20(12-10-18)29-16-19-8-6-7-17(3)13-19/h6-13H,4-5,14-16H2,1-3H3,(H,27,28)
InChIKeyYQBFZQDCOAGGDW-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.57
Rot. Bonds9

About 2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071848) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071848
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(OCc3cccc(C)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H28N2O3/c1-4-22-21(14-24(27)28)23(5-2)26(25-22)15-18-9-11-20(12-10-18)29-16-19-8-6-7-17(3)13-19/h6-13H,4-5,14-16H2,1-3H3,(H,27,28)
InChIKeyYQBFZQDCOAGGDW-UHFFFAOYSA-N
XLogP4.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071848) is 2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(OCc3cccc(C)c3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is YQBFZQDCOAGGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-22-21(14-24(27)28)23(5-2)26(25-22)15-18-9-11-20(12-10-18)29-16-19-8-6-7-17(3)13-19/h6-13H,4-5,14-16H2,1-3H3,(H,27,28).
What are the key properties of 2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 392.50 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).