N-(1H-pyrazol-4-yl)hex-5-ynamide

C9H11N3O — CID 130658950

IUPACN-(1H-pyrazol-4-yl)hex-5-ynamide
SMILESC#CCCCC(=O)Nc1cn[nH]c1
InChIInChI=1S/C9H11N3O/c1-2-3-4-5-9(13)12-8-6-10-11-7-8/h1,6-7H,3-5H2,(H,10,11)(H,12,13)
InChIKeyLBYKTFJHAGZIOW-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.15
Rot. Bonds4

About N-(1H-pyrazol-4-yl)hex-5-ynamide

N-(1H-pyrazol-4-yl)hex-5-ynamide (PubChem CID 130658950) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is N-(1H-pyrazol-4-yl)hex-5-ynamide.

Molecular Properties

Compound NameN-(1H-pyrazol-4-yl)hex-5-ynamide
PubChem CID130658950
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC NameN-(1H-pyrazol-4-yl)hex-5-ynamide
SMILESC#CCCCC(=O)Nc1cn[nH]c1
InChIInChI=1S/C9H11N3O/c1-2-3-4-5-9(13)12-8-6-10-11-7-8/h1,6-7H,3-5H2,(H,10,11)(H,12,13)
InChIKeyLBYKTFJHAGZIOW-UHFFFAOYSA-N
XLogP1.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1H-pyrazol-4-yl)hex-5-ynamide?
The IUPAC name of N-(1H-pyrazol-4-yl)hex-5-ynamide (CID 130658950) is N-(1H-pyrazol-4-yl)hex-5-ynamide.
What is the SMILES notation for N-(1H-pyrazol-4-yl)hex-5-ynamide?
The canonical SMILES for N-(1H-pyrazol-4-yl)hex-5-ynamide is C#CCCCC(=O)Nc1cn[nH]c1.
What is the InChIKey of N-(1H-pyrazol-4-yl)hex-5-ynamide?
The InChIKey is LBYKTFJHAGZIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-2-3-4-5-9(13)12-8-6-10-11-7-8/h1,6-7H,3-5H2,(H,10,11)(H,12,13).
What are the key properties of N-(1H-pyrazol-4-yl)hex-5-ynamide?
N-(1H-pyrazol-4-yl)hex-5-ynamide has a molecular weight of 177.21 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-yl)hex-5-ynamide is sourced from PubChem (CID 130658950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).