methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate

C6H6ClN3O4 — CID 50896714

IUPACmethyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C6H6ClN3O4/c1-14-6(11)5-4(10(12)13)2-9(3-7)8-5/h2H,3H2,1H3
InChIKeyTWEUOTAYRCUSGT-UHFFFAOYSA-N
MW219.58 g/mol
LogP0.77
Rot. Bonds3

About methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate

methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate (PubChem CID 50896714) has the molecular formula C6H6ClN3O4 and a molecular weight of 219.58 g/mol. Its IUPAC name is methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
PubChem CID50896714
Molecular FormulaC6H6ClN3O4
Molecular Weight219.58 g/mol
Exact Mass219.00
IUPAC Namemethyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C6H6ClN3O4/c1-14-6(11)5-4(10(12)13)2-9(3-7)8-5/h2H,3H2,1H3
InChIKeyTWEUOTAYRCUSGT-UHFFFAOYSA-N
XLogP0.77
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.58
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate?
The IUPAC name of methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate (CID 50896714) is methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate is COC(=O)c1nn(CCl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate?
The InChIKey is TWEUOTAYRCUSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O4/c1-14-6(11)5-4(10(12)13)2-9(3-7)8-5/h2H,3H2,1H3.
What are the key properties of methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate?
methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate has a molecular weight of 219.58 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate is sourced from PubChem (CID 50896714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).