3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride

C12H9ClF2N2O4 — CID 126579877

IUPAC3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
SMILESO=C(Cl)c1cccc(OC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H9ClF2N2O4/c13-11(18)7-2-1-3-9(21-12(14)15)8(7)6-20-10-4-5-17(19)16-10/h1-5,12,19H,6H2
InChIKeyBEFWCWUGCPNMJN-UHFFFAOYSA-N
MW318.66 g/mol
LogP2.68
Rot. Bonds6

About 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride

3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride (PubChem CID 126579877) has the molecular formula C12H9ClF2N2O4 and a molecular weight of 318.66 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
PubChem CID126579877
Molecular FormulaC12H9ClF2N2O4
Molecular Weight318.66 g/mol
Exact Mass318.02
IUPAC Name3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
SMILESO=C(Cl)c1cccc(OC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H9ClF2N2O4/c13-11(18)7-2-1-3-9(21-12(14)15)8(7)6-20-10-4-5-17(19)16-10/h1-5,12,19H,6H2
InChIKeyBEFWCWUGCPNMJN-UHFFFAOYSA-N
XLogP2.68
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.66
LogP ≤ 52.68
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-yloxybenzoyl chloride
CID 126579439
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid
CID 126579361
3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
CID 126579405
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
CID 126579879
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl azide
CID 126579883
propyl 3-(difluoromethoxy)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159704171
3-ethoxy-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 161470695
3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 155217944
3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579440
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide
CID 126579472
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
The IUPAC name of 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride (CID 126579877) is 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride.
What is the SMILES notation for 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
The canonical SMILES for 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride is O=C(Cl)c1cccc(OC(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
The InChIKey is BEFWCWUGCPNMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O4/c13-11(18)7-2-1-3-9(21-12(14)15)8(7)6-20-10-4-5-17(19)16-10/h1-5,12,19H,6H2.
What are the key properties of 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride has a molecular weight of 318.66 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride is sourced from PubChem (CID 126579877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).