N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride

C6H8FN3O — CID 170412066

IUPACN-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride
SMILESCc1cn(C)nc1NC(=O)F
InChIInChI=1S/C6H8FN3O/c1-4-3-10(2)9-5(4)8-6(7)11/h3H,1-2H3,(H,8,9,11)
InChIKeyZSQIAIIFSWUEFC-UHFFFAOYSA-N
MW157.15 g/mol
LogP1.23
Rot. Bonds1

About N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride

N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride (PubChem CID 170412066) has the molecular formula C6H8FN3O and a molecular weight of 157.15 g/mol. Its IUPAC name is N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride.

Molecular Properties

Compound NameN-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride
PubChem CID170412066
Molecular FormulaC6H8FN3O
Molecular Weight157.15 g/mol
Exact Mass157.07
IUPAC NameN-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride
SMILESCc1cn(C)nc1NC(=O)F
InChIInChI=1S/C6H8FN3O/c1-4-3-10(2)9-5(4)8-6(7)11/h3H,1-2H3,(H,8,9,11)
InChIKeyZSQIAIIFSWUEFC-UHFFFAOYSA-N
XLogP1.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.15
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride?
The IUPAC name of N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride (CID 170412066) is N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride.
What is the SMILES notation for N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride?
The canonical SMILES for N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride is Cc1cn(C)nc1NC(=O)F.
What is the InChIKey of N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride?
The InChIKey is ZSQIAIIFSWUEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O/c1-4-3-10(2)9-5(4)8-6(7)11/h3H,1-2H3,(H,8,9,11).
What are the key properties of N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride?
N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride has a molecular weight of 157.15 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dimethylpyrazol-3-yl)carbamoyl fluoride is sourced from PubChem (CID 170412066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).