[1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid

C18H20N3O4P — CID 155254175

IUPAC[1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid
SMILESCOc1ccc(Cn2nc(-c3cccc(C)n3)cc2CP(=O)(O)O)cc1
InChIInChI=1S/C18H20N3O4P/c1-13-4-3-5-17(19-13)18-10-15(12-26(22,23)24)21(20-18)11-14-6-8-16(25-2)9-7-14/h3-10H,11-12H2,1-2H3,(H2,22,23,24)
InChIKeyLCPTUMVHRAPHQQ-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.99
Rot. Bonds6

About [1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid

[1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid (PubChem CID 155254175) has the molecular formula C18H20N3O4P and a molecular weight of 373.35 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid
PubChem CID155254175
Molecular FormulaC18H20N3O4P
Molecular Weight373.35 g/mol
Exact Mass373.12
IUPAC Name[1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid
SMILESCOc1ccc(Cn2nc(-c3cccc(C)n3)cc2CP(=O)(O)O)cc1
InChIInChI=1S/C18H20N3O4P/c1-13-4-3-5-17(19-13)18-10-15(12-26(22,23)24)21(20-18)11-14-6-8-16(25-2)9-7-14/h3-10H,11-12H2,1-2H3,(H2,22,23,24)
InChIKeyLCPTUMVHRAPHQQ-UHFFFAOYSA-N
XLogP2.99
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid
CID 155254192
2-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-1-phenylethanol
CID 45485612
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
3,5-bis(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrazole
CID 19587078
methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
CID 145427559
1-benzyl-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 90682255
1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[5,4-b]pyridine
CID 71699687
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-4,7-dione
CID 59823049
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 48980527
1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane
CID 1040090
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 5300709

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid?
The IUPAC name of [1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid (CID 155254175) is [1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid.
What is the SMILES notation for [1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid?
The canonical SMILES for [1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid is COc1ccc(Cn2nc(-c3cccc(C)n3)cc2CP(=O)(O)O)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid?
The InChIKey is LCPTUMVHRAPHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3O4P/c1-13-4-3-5-17(19-13)18-10-15(12-26(22,23)24)21(20-18)11-14-6-8-16(25-2)9-7-14/h3-10H,11-12H2,1-2H3,(H2,22,23,24).
What are the key properties of [1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid?
[1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid has a molecular weight of 373.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-5-yl]methylphosphonic acid is sourced from PubChem (CID 155254175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).