3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde

C12H11ClN2O2 — CID 82865855

IUPAC3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde
SMILESCn1ccc(COc2ccc(C=O)cc2Cl)n1
InChIInChI=1S/C12H11ClN2O2/c1-15-5-4-10(14-15)8-17-12-3-2-9(7-16)6-11(12)13/h2-7H,8H2,1H3
InChIKeyXBRQHDZTZVFUJG-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.46
Rot. Bonds4

About 3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde

3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde (PubChem CID 82865855) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde
PubChem CID82865855
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde
SMILESCn1ccc(COc2ccc(C=O)cc2Cl)n1
InChIInChI=1S/C12H11ClN2O2/c1-15-5-4-10(14-15)8-17-12-3-2-9(7-16)6-11(12)13/h2-7H,8H2,1H3
InChIKeyXBRQHDZTZVFUJG-UHFFFAOYSA-N
XLogP2.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(2-methyltetrazol-5-yl)methoxy]benzaldehyde
CID 107043154
3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde
CID 115619393
3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 79267100
1-[3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]propan-2-amine
CID 82876572
3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde
CID 62406949
3-chloro-4-[(4-chlorophenyl)methoxy]benzaldehyde
CID 818787
[2-chloro-6-[(1-methylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 82866452
3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82866185
2,3-dichloro-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonamide
CID 82869265
4-but-2-enoxy-3-chlorobenzaldehyde
CID 76914545
3-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82865967
3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 64773216

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde?
The IUPAC name of 3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde (CID 82865855) is 3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde is Cn1ccc(COc2ccc(C=O)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde?
The InChIKey is XBRQHDZTZVFUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-15-5-4-10(14-15)8-17-12-3-2-9(7-16)6-11(12)13/h2-7H,8H2,1H3.
What are the key properties of 3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde?
3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde has a molecular weight of 250.69 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde is sourced from PubChem (CID 82865855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).