2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C23H25ClN2O3 — CID 58071833

IUPAC2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(OCc3cccc(Cl)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H25ClN2O3/c1-3-21-20(13-23(27)28)22(4-2)26(25-21)14-16-8-10-19(11-9-16)29-15-17-6-5-7-18(24)12-17/h5-12H,3-4,13-15H2,1-2H3,(H,27,28)
InChIKeyVTZZINQWKKBWCA-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.92
Rot. Bonds9

About 2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071833) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071833
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(OCc3cccc(Cl)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H25ClN2O3/c1-3-21-20(13-23(27)28)22(4-2)26(25-21)14-16-8-10-19(11-9-16)29-15-17-6-5-7-18(24)12-17/h5-12H,3-4,13-15H2,1-2H3,(H,27,28)
InChIKeyVTZZINQWKKBWCA-UHFFFAOYSA-N
XLogP4.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071833) is 2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(OCc3cccc(Cl)c3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is VTZZINQWKKBWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-3-21-20(13-23(27)28)22(4-2)26(25-21)14-16-8-10-19(11-9-16)29-15-17-6-5-7-18(24)12-17/h5-12H,3-4,13-15H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 412.92 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).