ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride

C8H12Cl2N2O2 — CID 23151474

IUPACethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CCl)n[nH]c1C.Cl
InChIInChI=1S/C8H11ClN2O2.ClH/c1-3-13-8(12)7-5(2)10-11-6(7)4-9;/h3-4H2,1-2H3,(H,10,11);1H
InChIKeyLOMIGXIUTFJSRH-UHFFFAOYSA-N
MW239.10 g/mol
LogP2.06
Rot. Bonds3

About ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride

ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride (PubChem CID 23151474) has the molecular formula C8H12Cl2N2O2 and a molecular weight of 239.10 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride
PubChem CID23151474
Molecular FormulaC8H12Cl2N2O2
Molecular Weight239.10 g/mol
Exact Mass238.03
IUPAC Nameethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CCl)n[nH]c1C.Cl
InChIInChI=1S/C8H11ClN2O2.ClH/c1-3-13-8(12)7-5(2)10-11-6(7)4-9;/h3-4H2,1-2H3,(H,10,11);1H
InChIKeyLOMIGXIUTFJSRH-UHFFFAOYSA-N
XLogP2.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.10
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 215436
Methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2753080
ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 69129338
methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 46835606
ethyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 66583237
ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 66583540
3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid
CID 67796876
Ethyl 3-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 70102350
Ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate
CID 71770122
ethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate
CID 71770250
tert-Butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 122386095
butyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate
CID 149940641

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride (CID 23151474) is ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride is CCOC(=O)c1c(CCl)n[nH]c1C.Cl.
What is the InChIKey of ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride?
The InChIKey is LOMIGXIUTFJSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2.ClH/c1-3-13-8(12)7-5(2)10-11-6(7)4-9;/h3-4H2,1-2H3,(H,10,11);1H.
What are the key properties of ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride?
ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride has a molecular weight of 239.10 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 23151474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).