[5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid

C19H21N2O5P — CID 155254192

IUPAC[5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid
SMILESCOc1ccc(Cn2nc(CP(=O)(O)O)cc2-c2cccc(CO)c2)cc1
InChIInChI=1S/C19H21N2O5P/c1-26-18-7-5-14(6-8-18)11-21-19(10-17(20-21)13-27(23,24)25)16-4-2-3-15(9-16)12-22/h2-10,22H,11-13H2,1H3,(H2,23,24,25)
InChIKeyMEKGRHSQVBPIQO-UHFFFAOYSA-N
MW388.36 g/mol
LogP2.78
Rot. Bonds7

About [5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid

[5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid (PubChem CID 155254192) has the molecular formula C19H21N2O5P and a molecular weight of 388.36 g/mol. Its IUPAC name is [5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid.

Molecular Properties

Compound Name[5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid
PubChem CID155254192
Molecular FormulaC19H21N2O5P
Molecular Weight388.36 g/mol
Exact Mass388.12
IUPAC Name[5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid
SMILESCOc1ccc(Cn2nc(CP(=O)(O)O)cc2-c2cccc(CO)c2)cc1
InChIInChI=1S/C19H21N2O5P/c1-26-18-7-5-14(6-8-18)11-21-19(10-17(20-21)13-27(23,24)25)16-4-2-3-15(9-16)12-22/h2-10,22H,11-13H2,1H3,(H2,23,24,25)
InChIKeyMEKGRHSQVBPIQO-UHFFFAOYSA-N
XLogP2.78
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-benzyl-5-(3-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82072444
3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile
CID 169006656
[1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid
CID 155254175
[1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrazol-3-yl]methanol
CID 66709516
2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid
CID 59984388
(3-methoxyphenyl)(113C)methanol
CID 11593446
4-bromo-3,5-bis(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrazole
CID 19586223
4-(4-fluorophenyl)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 86715312
[4-[[5-(3-methoxyphenyl)triazol-1-yl]methyl]phenyl]methanamine
CID 82222321
[3-(5-methoxypyrimidin-2-yl)phenyl]methanol
CID 155039512
1-[(4-chlorophenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carbohydrazide
CID 91871470
5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carbohydrazide
CID 91871518

Frequently Asked Questions

What is the IUPAC name of [5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid?
The IUPAC name of [5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid (CID 155254192) is [5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid.
What is the SMILES notation for [5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid?
The canonical SMILES for [5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid is COc1ccc(Cn2nc(CP(=O)(O)O)cc2-c2cccc(CO)c2)cc1.
What is the InChIKey of [5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid?
The InChIKey is MEKGRHSQVBPIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2O5P/c1-26-18-7-5-14(6-8-18)11-21-19(10-17(20-21)13-27(23,24)25)16-4-2-3-15(9-16)12-22/h2-10,22H,11-13H2,1H3,(H2,23,24,25).
What are the key properties of [5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid?
[5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid has a molecular weight of 388.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid is sourced from PubChem (CID 155254192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).