methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate

C7H7ClN2O3 — CID 44721383

IUPACmethyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(Cl)c1C=O
InChIInChI=1S/C7H7ClN2O3/c1-10-6(8)4(3-11)5(9-10)7(12)13-2/h3H,1-2H3
InChIKeyYJOKAHMXLVFJDE-UHFFFAOYSA-N
MW202.60 g/mol
LogP0.67
Rot. Bonds2

About methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate

methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate (PubChem CID 44721383) has the molecular formula C7H7ClN2O3 and a molecular weight of 202.60 g/mol. Its IUPAC name is methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate
PubChem CID44721383
Molecular FormulaC7H7ClN2O3
Molecular Weight202.60 g/mol
Exact Mass202.01
IUPAC Namemethyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(Cl)c1C=O
InChIInChI=1S/C7H7ClN2O3/c1-10-6(8)4(3-11)5(9-10)7(12)13-2/h3H,1-2H3
InChIKeyYJOKAHMXLVFJDE-UHFFFAOYSA-N
XLogP0.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.60
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(methoxymethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 62319187
Ethyl 5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylate
CID 13031728
ethyl 1-[(2E,4E)-5-amino-4-fluoro-2-propan-2-ylpenta-2,4-dienyl]-5-chloro-4-formylpyrazole-3-carboxylate
CID 156207112
Ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate
CID 167213466
Methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate
CID 171315935
methyl 5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylate
CID 1474962
5-Chloro-4-formyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 18619802
Methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate
CID 21344841
ethyl 5-chloro-4-formyl-1-methyl-1H-pyrazole-3-carboxylate
CID 26370412
5-chloro-3-(methoxymethyl)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 54775530
Ethyl 5-chloro-4-formyl-1-isopropyl-1H-pyrazole-3-carboxylate
CID 58907109
5-Chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 62318258

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate (CID 44721383) is methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(Cl)c1C=O.
What is the InChIKey of methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate?
The InChIKey is YJOKAHMXLVFJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O3/c1-10-6(8)4(3-11)5(9-10)7(12)13-2/h3H,1-2H3.
What are the key properties of methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate?
methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate has a molecular weight of 202.60 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 44721383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).