1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride

C9H8FN3O — CID 58724547

IUPAC1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride
SMILESCn1ncc(C(=O)F)c1-n1cccc1
InChIInChI=1S/C9H8FN3O/c1-12-9(13-4-2-3-5-13)7(6-11-12)8(10)14/h2-6H,1H3
InChIKeyCXNFIVPGTRTWMI-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.32
Rot. Bonds2

About 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride

1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride (PubChem CID 58724547) has the molecular formula C9H8FN3O and a molecular weight of 193.18 g/mol. Its IUPAC name is 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride.

Molecular Properties

Compound Name1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride
PubChem CID58724547
Molecular FormulaC9H8FN3O
Molecular Weight193.18 g/mol
Exact Mass193.07
IUPAC Name1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride
SMILESCn1ncc(C(=O)F)c1-n1cccc1
InChIInChI=1S/C9H8FN3O/c1-12-9(13-4-2-3-5-13)7(6-11-12)8(10)14/h2-6H,1H3
InChIKeyCXNFIVPGTRTWMI-UHFFFAOYSA-N
XLogP1.32
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride?
The IUPAC name of 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride (CID 58724547) is 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride.
What is the SMILES notation for 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride?
The canonical SMILES for 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride is Cn1ncc(C(=O)F)c1-n1cccc1.
What is the InChIKey of 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride?
The InChIKey is CXNFIVPGTRTWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O/c1-12-9(13-4-2-3-5-13)7(6-11-12)8(10)14/h2-6H,1H3.
What are the key properties of 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride?
1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride has a molecular weight of 193.18 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride is sourced from PubChem (CID 58724547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).