propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate

C14H15IN2O4 — CID 126579275

IUPACpropyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
SMILESCCCOC(=O)c1cccc(I)c1COc1ccn(O)n1
InChIInChI=1S/C14H15IN2O4/c1-2-8-20-14(18)10-4-3-5-12(15)11(10)9-21-13-6-7-17(19)16-13/h3-7,19H,2,8-9H2,1H3
InChIKeyHNPLPANVSADOAR-UHFFFAOYSA-N
MW402.19 g/mol
LogP2.87
Rot. Bonds6

About propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate

propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate (PubChem CID 126579275) has the molecular formula C14H15IN2O4 and a molecular weight of 402.19 g/mol. Its IUPAC name is propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate.

Molecular Properties

Compound Namepropyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
PubChem CID126579275
Molecular FormulaC14H15IN2O4
Molecular Weight402.19 g/mol
Exact Mass402.01
IUPAC Namepropyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
SMILESCCCOC(=O)c1cccc(I)c1COc1ccn(O)n1
InChIInChI=1S/C14H15IN2O4/c1-2-8-20-14(18)10-4-3-5-12(15)11(10)9-21-13-6-7-17(19)16-13/h3-7,19H,2,8-9H2,1H3
InChIKeyHNPLPANVSADOAR-UHFFFAOYSA-N
XLogP2.87
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126576420
propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579572
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 126579222
propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217951
ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579791
3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole
CID 126579425
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
propyl 3-(difluoromethoxy)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159704171
propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
CID 161300654
propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217904

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate?
The IUPAC name of propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate (CID 126579275) is propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate.
What is the SMILES notation for propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate?
The canonical SMILES for propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate is CCCOC(=O)c1cccc(I)c1COc1ccn(O)n1.
What is the InChIKey of propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate?
The InChIKey is HNPLPANVSADOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O4/c1-2-8-20-14(18)10-4-3-5-12(15)11(10)9-21-13-6-7-17(19)16-13/h3-7,19H,2,8-9H2,1H3.
What are the key properties of propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate?
propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate has a molecular weight of 402.19 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate is sourced from PubChem (CID 126579275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).