2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride

C14H15ClN2O4 — CID 126579439

IUPAC2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride
SMILESCC(C)Oc1cccc(C(=O)Cl)c1COc1ccn(O)n1
InChIInChI=1S/C14H15ClN2O4/c1-9(2)21-12-5-3-4-10(14(15)18)11(12)8-20-13-6-7-17(19)16-13/h3-7,9,19H,8H2,1-2H3
InChIKeyFCKINDBUEVUQCY-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.87
Rot. Bonds6

About 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride (PubChem CID 126579439) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride.

Molecular Properties

Compound Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride
PubChem CID126579439
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride
SMILESCC(C)Oc1cccc(C(=O)Cl)c1COc1ccn(O)n1
InChIInChI=1S/C14H15ClN2O4/c1-9(2)21-12-5-3-4-10(14(15)18)11(12)8-20-13-6-7-17(19)16-13/h3-7,9,19H,8H2,1-2H3
InChIKeyFCKINDBUEVUQCY-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 ≤ 500310.74
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid
CID 126579361
3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
CID 126579877
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl azide
CID 126579883
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
CID 126579879
3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
CID 126579405
3-ethoxy-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 161470695
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
2-propan-2-yloxybenzoyl chloride
CID 15921914
3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579440
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
3-[(2-ethyl-6-propan-2-yloxyphenyl)methoxy]-1-sulfanylpyrazole
CID 155217964

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride?
The IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride (CID 126579439) is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride.
What is the SMILES notation for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride?
The canonical SMILES for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride is CC(C)Oc1cccc(C(=O)Cl)c1COc1ccn(O)n1.
What is the InChIKey of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride?
The InChIKey is FCKINDBUEVUQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-9(2)21-12-5-3-4-10(14(15)18)11(12)8-20-13-6-7-17(19)16-13/h3-7,9,19H,8H2,1-2H3.
What are the key properties of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride?
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride has a molecular weight of 310.74 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 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride is sourced from PubChem (CID 126579439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).