2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one

C12H13FN2O2 — CID 66022551

IUPAC2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one
SMILESCOCc1cc(=O)n(Cc2ccc(F)cc2)[nH]1
InChIInChI=1S/C12H13FN2O2/c1-17-8-11-6-12(16)15(14-11)7-9-2-4-10(13)5-3-9/h2-6,14H,7-8H2,1H3
InChIKeyRAGUMOKUGMAVPF-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.51
Rot. Bonds4

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

2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one (PubChem CID 66022551) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one
PubChem CID66022551
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one
SMILESCOCc1cc(=O)n(Cc2ccc(F)cc2)[nH]1
InChIInChI=1S/C12H13FN2O2/c1-17-8-11-6-12(16)15(14-11)7-9-2-4-10(13)5-3-9/h2-6,14H,7-8H2,1H3
InChIKeyRAGUMOKUGMAVPF-UHFFFAOYSA-N
XLogP1.51
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one (CID 66022551) is 2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one is COCc1cc(=O)n(Cc2ccc(F)cc2)[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one?
The InChIKey is RAGUMOKUGMAVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-17-8-11-6-12(16)15(14-11)7-9-2-4-10(13)5-3-9/h2-6,14H,7-8H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one?
2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one has a molecular weight of 236.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66022551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).