methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate

C6H6Cl2N2O2 — CID 82395221

IUPACmethyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(CCl)c1Cl
InChIInChI=1S/C6H6Cl2N2O2/c1-12-6(11)5-4(8)3(2-7)9-10-5/h2H2,1H3,(H,9,10)
InChIKeyFKHZJEYIFPBWSE-UHFFFAOYSA-N
MW209.03 g/mol
LogP1.59
Rot. Bonds2

About methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate

methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate (PubChem CID 82395221) has the molecular formula C6H6Cl2N2O2 and a molecular weight of 209.03 g/mol. Its IUPAC name is methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate
PubChem CID82395221
Molecular FormulaC6H6Cl2N2O2
Molecular Weight209.03 g/mol
Exact Mass207.98
IUPAC Namemethyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(CCl)c1Cl
InChIInChI=1S/C6H6Cl2N2O2/c1-12-6(11)5-4(8)3(2-7)9-10-5/h2H2,1H3,(H,9,10)
InChIKeyFKHZJEYIFPBWSE-UHFFFAOYSA-N
XLogP1.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.03
LogP ≤ 51.59
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

methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate
CID 62080110
methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate
CID 83900206
methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate
CID 164907491
dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
CID 1421248
methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate
CID 121212906
5-methoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998517
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
CID 18526038
methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate
CID 165462973
methyl 5-ethyl-3-propan-2-yl-1H-pyrazole-4-carboxylate
CID 121212808
methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate
CID 146299699
2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid
CID 167747654
methyl 4-amino-3,6-dichloro-5-iodopyridine-2-carboxylate
CID 90403719

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate (CID 82395221) is methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate is COC(=O)c1n[nH]c(CCl)c1Cl.
What is the InChIKey of methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate?
The InChIKey is FKHZJEYIFPBWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2N2O2/c1-12-6(11)5-4(8)3(2-7)9-10-5/h2H2,1H3,(H,9,10).
What are the key properties of methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate?
methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate has a molecular weight of 209.03 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 82395221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).