[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid

C12H11Cl2N2O4P — CID 138584982

IUPAC[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid
SMILESO=P(O)(O)Cc1c(-c2c(Cl)cncc2Cl)noc1C1CC1
InChIInChI=1S/C12H11Cl2N2O4P/c13-8-3-15-4-9(14)10(8)11-7(5-21(17,18)19)12(20-16-11)6-1-2-6/h3-4,6H,1-2,5H2,(H2,17,18,19)
InChIKeyHWVHXXUVWFUVGE-UHFFFAOYSA-N
MW349.11 g/mol
LogP3.60
Rot. Bonds4

About [5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid

[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid (PubChem CID 138584982) has the molecular formula C12H11Cl2N2O4P and a molecular weight of 349.11 g/mol. Its IUPAC name is [5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid.

Molecular Properties

Compound Name[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid
PubChem CID138584982
Molecular FormulaC12H11Cl2N2O4P
Molecular Weight349.11 g/mol
Exact Mass347.98
IUPAC Name[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid
SMILESO=P(O)(O)Cc1c(-c2c(Cl)cncc2Cl)noc1C1CC1
InChIInChI=1S/C12H11Cl2N2O4P/c13-8-3-15-4-9(14)10(8)11-7(5-21(17,18)19)12(20-16-11)6-1-2-6/h3-4,6H,1-2,5H2,(H2,17,18,19)
InChIKeyHWVHXXUVWFUVGE-UHFFFAOYSA-N
XLogP3.60
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.11
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]hexan-1-ol
CID 138602342
4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-one;ethane
CID 145100715
2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone
CID 138584936
5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole
CID 138584573
methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate
CID 175987620
(E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-en-1-ol
CID 138602564
1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]propan-2-ol
CID 155401373
6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 59709036
(E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene
CID 142582133
2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid
CID 138602595
5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid
CID 138602458
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid
CID 134458105

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid?
The IUPAC name of [5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid (CID 138584982) is [5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid.
What is the SMILES notation for [5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid?
The canonical SMILES for [5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid is O=P(O)(O)Cc1c(-c2c(Cl)cncc2Cl)noc1C1CC1.
What is the InChIKey of [5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid?
The InChIKey is HWVHXXUVWFUVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N2O4P/c13-8-3-15-4-9(14)10(8)11-7(5-21(17,18)19)12(20-16-11)6-1-2-6/h3-4,6H,1-2,5H2,(H2,17,18,19).
What are the key properties of [5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid?
[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid has a molecular weight of 349.11 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid is sourced from PubChem (CID 138584982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).