3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide

C6H7ClFN3O — CID 66901763

IUPAC3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(N)=O)c(C(F)Cl)n1
InChIInChI=1S/C6H7ClFN3O/c1-11-2-3(6(9)12)4(10-11)5(7)8/h2,5H,1H3,(H2,9,12)
InChIKeyDUNNUFYETAUTFJ-UHFFFAOYSA-N
MW191.59 g/mol
LogP0.73
Rot. Bonds2

About 3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide

3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 66901763) has the molecular formula C6H7ClFN3O and a molecular weight of 191.59 g/mol. Its IUPAC name is 3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide
PubChem CID66901763
Molecular FormulaC6H7ClFN3O
Molecular Weight191.59 g/mol
Exact Mass191.03
IUPAC Name3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(N)=O)c(C(F)Cl)n1
InChIInChI=1S/C6H7ClFN3O/c1-11-2-3(6(9)12)4(10-11)5(7)8/h2,5H,1H3,(H2,9,12)
InChIKeyDUNNUFYETAUTFJ-UHFFFAOYSA-N
XLogP0.73
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.59
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide (CID 66901763) is 3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(N)=O)c(C(F)Cl)n1.
What is the InChIKey of 3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is DUNNUFYETAUTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClFN3O/c1-11-2-3(6(9)12)4(10-11)5(7)8/h2,5H,1H3,(H2,9,12).
What are the key properties of 3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide?
3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 191.59 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(fluoro)methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 66901763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).