4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one

C18H25FN2O3 — CID 69287883

IUPAC4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one
SMILESCCOc1ccc(C(OCC)c2c(C)n(C(C)C)[nH]c2=O)cc1F
InChIInChI=1S/C18H25FN2O3/c1-6-23-15-9-8-13(10-14(15)19)17(24-7-2)16-12(5)21(11(3)4)20-18(16)22/h8-11,17H,6-7H2,1-5H3,(H,20,22)
InChIKeyDBJFCQHAWSUNRT-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.73
Rot. Bonds7

About 4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one

4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one (PubChem CID 69287883) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one
PubChem CID69287883
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one
SMILESCCOc1ccc(C(OCC)c2c(C)n(C(C)C)[nH]c2=O)cc1F
InChIInChI=1S/C18H25FN2O3/c1-6-23-15-9-8-13(10-14(15)19)17(24-7-2)16-12(5)21(11(3)4)20-18(16)22/h8-11,17H,6-7H2,1-5H3,(H,20,22)
InChIKeyDBJFCQHAWSUNRT-UHFFFAOYSA-N
XLogP3.73
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one (CID 69287883) is 4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one is CCOc1ccc(C(OCC)c2c(C)n(C(C)C)[nH]c2=O)cc1F.
What is the InChIKey of 4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one?
The InChIKey is DBJFCQHAWSUNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-6-23-15-9-8-13(10-14(15)19)17(24-7-2)16-12(5)21(11(3)4)20-18(16)22/h8-11,17H,6-7H2,1-5H3,(H,20,22).
What are the key properties of 4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one?
4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one has a molecular weight of 336.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 69287883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).