N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide

C21H19N3O — CID 71908993

IUPACN-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide
SMILESC#CCC(NC(=O)c1ccc(Cn2cccn2)cc1)c1ccccc1
InChIInChI=1S/C21H19N3O/c1-2-7-20(18-8-4-3-5-9-18)23-21(25)19-12-10-17(11-13-19)16-24-15-6-14-22-24/h1,3-6,8-15,20H,7,16H2,(H,23,25)
InChIKeyAWQGMIDMSQJJOH-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.43
Rot. Bonds6

About N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide

N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 71908993) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide
PubChem CID71908993
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC NameN-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide
SMILESC#CCC(NC(=O)c1ccc(Cn2cccn2)cc1)c1ccccc1
InChIInChI=1S/C21H19N3O/c1-2-7-20(18-8-4-3-5-9-18)23-21(25)19-12-10-17(11-13-19)16-24-15-6-14-22-24/h1,3-6,8-15,20H,7,16H2,(H,23,25)
InChIKeyAWQGMIDMSQJJOH-UHFFFAOYSA-N
XLogP3.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-1-phenylethyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 110001285
N-(1,1-diphenylpropan-2-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 46432019
N-(2-phenyl-1-thiophen-2-ylethyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 86963245
3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid
CID 119220723
4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide
CID 97063453
N-(5-methylhexan-2-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 46688121
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 110281662
N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(pyrazol-1-ylmethyl)benzamide
CID 97137368
N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide
CID 97057426
N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 94668085
N-(2-methylpropyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18136496
N-[(1R)-1-(furan-2-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 42102024

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide (CID 71908993) is N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide is C#CCC(NC(=O)c1ccc(Cn2cccn2)cc1)c1ccccc1.
What is the InChIKey of N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is AWQGMIDMSQJJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-2-7-20(18-8-4-3-5-9-18)23-21(25)19-12-10-17(11-13-19)16-24-15-6-14-22-24/h1,3-6,8-15,20H,7,16H2,(H,23,25).
What are the key properties of N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide?
N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 329.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 71908993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).