4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide

C8H8FN3O — CID 130619260

IUPAC4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide
SMILESC#CCNC(=O)c1n[nH]c(C)c1F
InChIInChI=1S/C8H8FN3O/c1-3-4-10-8(13)7-6(9)5(2)11-12-7/h1H,4H2,2H3,(H,10,13)(H,11,12)
InChIKeyGLZDYDZFLFKJNL-UHFFFAOYSA-N
MW181.17 g/mol
LogP0.22
Rot. Bonds2

About 4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide

4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide (PubChem CID 130619260) has the molecular formula C8H8FN3O and a molecular weight of 181.17 g/mol. Its IUPAC name is 4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide
PubChem CID130619260
Molecular FormulaC8H8FN3O
Molecular Weight181.17 g/mol
Exact Mass181.07
IUPAC Name4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide
SMILESC#CCNC(=O)c1n[nH]c(C)c1F
InChIInChI=1S/C8H8FN3O/c1-3-4-10-8(13)7-6(9)5(2)11-12-7/h1H,4H2,2H3,(H,10,13)(H,11,12)
InChIKeyGLZDYDZFLFKJNL-UHFFFAOYSA-N
XLogP0.22
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide (CID 130619260) is 4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide is C#CCNC(=O)c1n[nH]c(C)c1F.
What is the InChIKey of 4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide?
The InChIKey is GLZDYDZFLFKJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3O/c1-3-4-10-8(13)7-6(9)5(2)11-12-7/h1H,4H2,2H3,(H,10,13)(H,11,12).
What are the key properties of 4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide?
4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide has a molecular weight of 181.17 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 130619260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).