N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide

C16H16N6O — CID 3833701

IUPACN-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide
SMILESCCCC#CC(=O)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C16H16N6O/c1-2-3-4-9-16(23)18-13-10-17-21(11-13)12-22-15-8-6-5-7-14(15)19-20-22/h5-8,10-11H,2-3,12H2,1H3,(H,18,23)
InChIKeyGYILYJRDFJTGBN-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.88
Rot. Bonds4

About N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide

N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide (PubChem CID 3833701) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide
PubChem CID3833701
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC NameN-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide
SMILESCCCC#CC(=O)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C16H16N6O/c1-2-3-4-9-16(23)18-13-10-17-21(11-13)12-22-15-8-6-5-7-14(15)19-20-22/h5-8,10-11H,2-3,12H2,1H3,(H,18,23)
InChIKeyGYILYJRDFJTGBN-UHFFFAOYSA-N
XLogP1.88
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide?
The IUPAC name of N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide (CID 3833701) is N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide.
What is the SMILES notation for N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide?
The canonical SMILES for N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide is CCCC#CC(=O)Nc1cnn(Cn2nnc3ccccc32)c1.
What is the InChIKey of N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide?
The InChIKey is GYILYJRDFJTGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-2-3-4-9-16(23)18-13-10-17-21(11-13)12-22-15-8-6-5-7-14(15)19-20-22/h5-8,10-11H,2-3,12H2,1H3,(H,18,23).
What are the key properties of N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide?
N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide has a molecular weight of 308.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]hex-2-ynamide is sourced from PubChem (CID 3833701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).