5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde

C14H16N2O4 — CID 107743456

IUPAC5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCOc1cc(CO)ccc1Oc1c(C=O)c(C)nn1C
InChIInChI=1S/C14H16N2O4/c1-9-11(8-18)14(16(2)15-9)20-12-5-4-10(7-17)6-13(12)19-3/h4-6,8,17H,7H2,1-3H3
InChIKeyWWVWXEYCNCYRLT-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.83
Rot. Bonds5

About 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde

5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 107743456) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID107743456
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCOc1cc(CO)ccc1Oc1c(C=O)c(C)nn1C
InChIInChI=1S/C14H16N2O4/c1-9-11(8-18)14(16(2)15-9)20-12-5-4-10(7-17)6-13(12)19-3/h4-6,8,17H,7H2,1-3H3
InChIKeyWWVWXEYCNCYRLT-UHFFFAOYSA-N
XLogP1.83
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethyl-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 107665144
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459
[4-(hydroxymethyl)-2-methoxyphenyl] formate
CID 134186869
[4-(5,6-dimethylpyrazin-2-yl)oxy-3-methoxyphenyl]methanol
CID 107744072
methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638231
5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 28951562
5-(3-ethyl-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 170253834
methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate
CID 91563626
1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde
CID 62074801
3-ethyl-5-(4-ethyl-2-methoxyphenoxy)-1-methylpyrazol-4-amine
CID 107663815
4-[4-(hydroxymethyl)-2-methoxyphenoxy]-1H-pyrimidin-6-one
CID 107743816
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51305031

Frequently Asked Questions

What is the IUPAC name of 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde (CID 107743456) is 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde is COc1cc(CO)ccc1Oc1c(C=O)c(C)nn1C.
What is the InChIKey of 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is WWVWXEYCNCYRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9-11(8-18)14(16(2)15-9)20-12-5-4-10(7-17)6-13(12)19-3/h4-6,8,17H,7H2,1-3H3.
What are the key properties of 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde?
5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 276.29 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 107743456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).