N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide

C20H17N3O — CID 99397193

IUPACN-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide
SMILESC#Cc1cccc(N(CC)C(=O)c2cccc(-n3cccn3)c2)c1
InChIInChI=1S/C20H17N3O/c1-3-16-8-5-10-18(14-16)22(4-2)20(24)17-9-6-11-19(15-17)23-13-7-12-21-23/h1,5-15H,4H2,2H3
InChIKeyGDRFHKRWOJVVGT-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.52
Rot. Bonds4

About N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide

N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide (PubChem CID 99397193) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide
PubChem CID99397193
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC NameN-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide
SMILESC#Cc1cccc(N(CC)C(=O)c2cccc(-n3cccn3)c2)c1
InChIInChI=1S/C20H17N3O/c1-3-16-8-5-10-18(14-16)22(4-2)20(24)17-9-6-11-19(15-17)23-13-7-12-21-23/h1,5-15H,4H2,2H3
InChIKeyGDRFHKRWOJVVGT-UHFFFAOYSA-N
XLogP3.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide?
The IUPAC name of N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide (CID 99397193) is N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide?
The canonical SMILES for N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide is C#Cc1cccc(N(CC)C(=O)c2cccc(-n3cccn3)c2)c1.
What is the InChIKey of N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide?
The InChIKey is GDRFHKRWOJVVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-3-16-8-5-10-18(14-16)22(4-2)20(24)17-9-6-11-19(15-17)23-13-7-12-21-23/h1,5-15H,4H2,2H3.
What are the key properties of N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide?
N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide has a molecular weight of 315.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide is sourced from PubChem (CID 99397193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).