N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide

C9H9FN2O — CID 130987822

IUPACN-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide
SMILESC#CCCNC(=O)c1cc(F)c[nH]1
InChIInChI=1S/C9H9FN2O/c1-2-3-4-11-9(13)8-5-7(10)6-12-8/h1,5-6,12H,3-4H2,(H,11,13)
InChIKeyRYZFJRQQOXLCGC-UHFFFAOYSA-N
MW180.18 g/mol
LogP0.91
Rot. Bonds3

About N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide

N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide (PubChem CID 130987822) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide
PubChem CID130987822
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC NameN-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide
SMILESC#CCCNC(=O)c1cc(F)c[nH]1
InChIInChI=1S/C9H9FN2O/c1-2-3-4-11-9(13)8-5-7(10)6-12-8/h1,5-6,12H,3-4H2,(H,11,13)
InChIKeyRYZFJRQQOXLCGC-UHFFFAOYSA-N
XLogP0.91
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide (CID 130987822) is N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide is C#CCCNC(=O)c1cc(F)c[nH]1.
What is the InChIKey of N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide?
The InChIKey is RYZFJRQQOXLCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c1-2-3-4-11-9(13)8-5-7(10)6-12-8/h1,5-6,12H,3-4H2,(H,11,13).
What are the key properties of N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide?
N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide has a molecular weight of 180.18 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 130987822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).