2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol

C22H24N2O4 — CID 2001082

IUPAC2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)c(OC)c2)c(O)c1
InChIInChI=1S/C22H24N2O4/c1-13(2)12-28-16-7-8-17(18(25)11-16)22-21(14(3)23-24-22)15-6-9-19(26-4)20(10-15)27-5/h6-11,25H,1,12H2,2-5H3,(H,23,24)
InChIKeyMTVAPLLKMKQKPO-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.73
Rot. Bonds7

About 2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol

2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol (PubChem CID 2001082) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol
PubChem CID2001082
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)c(OC)c2)c(O)c1
InChIInChI=1S/C22H24N2O4/c1-13(2)12-28-16-7-8-17(18(25)11-16)22-21(14(3)23-24-22)15-6-9-19(26-4)20(10-15)27-5/h6-11,25H,1,12H2,2-5H3,(H,23,24)
InChIKeyMTVAPLLKMKQKPO-UHFFFAOYSA-N
XLogP4.73
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol (CID 2001082) is 2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol is C=C(C)COc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)c(OC)c2)c(O)c1.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol?
The InChIKey is MTVAPLLKMKQKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-13(2)12-28-16-7-8-17(18(25)11-16)22-21(14(3)23-24-22)15-6-9-19(26-4)20(10-15)27-5/h6-11,25H,1,12H2,2-5H3,(H,23,24).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol?
2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol has a molecular weight of 380.44 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol is sourced from PubChem (CID 2001082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).