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

C21H20Cl2N2O3 — CID 58071716

IUPAC2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H20Cl2N2O3/c1-13-18(10-21(26)27)14(2)25(24-13)11-15-3-6-17(7-4-15)28-12-16-5-8-19(22)20(23)9-16/h3-9H,10-12H2,1-2H3,(H,26,27)
InChIKeySIDRLQQGSCJYOM-UHFFFAOYSA-N
MW419.31 g/mol
LogP5.06
Rot. Bonds7

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

2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071716) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071716
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H20Cl2N2O3/c1-13-18(10-21(26)27)14(2)25(24-13)11-15-3-6-17(7-4-15)28-12-16-5-8-19(22)20(23)9-16/h3-9H,10-12H2,1-2H3,(H,26,27)
InChIKeySIDRLQQGSCJYOM-UHFFFAOYSA-N
XLogP5.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071716) is 2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is SIDRLQQGSCJYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-13-18(10-21(26)27)14(2)25(24-13)11-15-3-6-17(7-4-15)28-12-16-5-8-19(22)20(23)9-16/h3-9H,10-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 419.31 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).