4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one

C24H28N4O4 — CID 118542012

IUPAC4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOc1cccc(-c2c(C)[nH]n(C)c2=O)c1.COc1cccc(-c2c(C)[nH]n(C)c2=O)c1
InChIInChI=1S/2C12H14N2O2/c2*1-8-11(12(15)14(2)13-8)9-5-4-6-10(7-9)16-3/h2*4-7,13H,1-3H3
InChIKeyWNAPWUVNYNKJRC-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.39
Rot. Bonds4

About 4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one

4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 118542012) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID118542012
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOc1cccc(-c2c(C)[nH]n(C)c2=O)c1.COc1cccc(-c2c(C)[nH]n(C)c2=O)c1
InChIInChI=1S/2C12H14N2O2/c2*1-8-11(12(15)14(2)13-8)9-5-4-6-10(7-9)16-3/h2*4-7,13H,1-3H3
InChIKeyWNAPWUVNYNKJRC-UHFFFAOYSA-N
XLogP3.39
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 118542012) is 4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one is COc1cccc(-c2c(C)[nH]n(C)c2=O)c1.COc1cccc(-c2c(C)[nH]n(C)c2=O)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is WNAPWUVNYNKJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14N2O2/c2*1-8-11(12(15)14(2)13-8)9-5-4-6-10(7-9)16-3/h2*4-7,13H,1-3H3.
What are the key properties of 4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 436.51 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 118542012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).