3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride

C7H9ClN2O2 — CID 14329417

IUPAC3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride
SMILESCOCc1nn(C)cc1C(=O)Cl
InChIInChI=1S/C7H9ClN2O2/c1-10-3-5(7(8)11)6(9-10)4-12-2/h3H,4H2,1-2H3
InChIKeyRSKLABBCFKDNDR-UHFFFAOYSA-N
MW188.61 g/mol
LogP0.95
Rot. Bonds3

About 3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride

3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride (PubChem CID 14329417) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is 3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride
PubChem CID14329417
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride
SMILESCOCc1nn(C)cc1C(=O)Cl
InChIInChI=1S/C7H9ClN2O2/c1-10-3-5(7(8)11)6(9-10)4-12-2/h3H,4H2,1-2H3
InChIKeyRSKLABBCFKDNDR-UHFFFAOYSA-N
XLogP0.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride?
The IUPAC name of 3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride (CID 14329417) is 3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride?
The canonical SMILES for 3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride is COCc1nn(C)cc1C(=O)Cl.
What is the InChIKey of 3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride?
The InChIKey is RSKLABBCFKDNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-10-3-5(7(8)11)6(9-10)4-12-2/h3H,4H2,1-2H3.
What are the key properties of 3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride?
3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride has a molecular weight of 188.61 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1-methylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 14329417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).