4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one

C12H14N2O3 — CID 115068928

IUPAC4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one
SMILESCOc1ccc(Cn2[nH]cc(CO)c2=O)cc1
InChIInChI=1S/C12H14N2O3/c1-17-11-4-2-9(3-5-11)7-14-12(16)10(8-15)6-13-14/h2-6,13,15H,7-8H2,1H3
InChIKeyLWKLJLNIEFZPMT-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.73
Rot. Bonds4

About 4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one

4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one (PubChem CID 115068928) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one
PubChem CID115068928
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one
SMILESCOc1ccc(Cn2[nH]cc(CO)c2=O)cc1
InChIInChI=1S/C12H14N2O3/c1-17-11-4-2-9(3-5-11)7-14-12(16)10(8-15)6-13-14/h2-6,13,15H,7-8H2,1H3
InChIKeyLWKLJLNIEFZPMT-UHFFFAOYSA-N
XLogP0.73
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one
CID 115068926
(4-methoxyphenyl)methanol
CID 7738
5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione
CID 90419144
4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
CID 23334322
[3-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanol
CID 174330913
3-chloro-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 141379797
1-[[4-(hydroxymethyl)phenyl]methyl]-5-(4-methoxyphenyl)pyridin-2-one
CID 69349835
5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 117124091
6-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 155194845
4-(4-fluorophenyl)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 86715312
3-(hydroxymethyl)-6-methoxy-1H-quinolin-2-one
CID 865120
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one (CID 115068928) is 4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one is COc1ccc(Cn2[nH]cc(CO)c2=O)cc1.
What is the InChIKey of 4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one?
The InChIKey is LWKLJLNIEFZPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-17-11-4-2-9(3-5-11)7-14-12(16)10(8-15)6-13-14/h2-6,13,15H,7-8H2,1H3.
What are the key properties of 4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one?
4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one has a molecular weight of 234.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 115068928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).