N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide

C18H16F3N5O — CID 166416492

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESC#CCCC1(CCNC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)N=N1
InChIInChI=1S/C18H16F3N5O/c1-2-3-8-17(24-25-17)9-11-22-16(27)13-5-4-6-14(12-13)26-15(7-10-23-26)18(19,20)21/h1,4-7,10,12H,3,8-9,11H2,(H,22,27)
InChIKeyVGGMGPCHRQBOKL-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.59
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 166416492) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
PubChem CID166416492
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESC#CCCC1(CCNC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)N=N1
InChIInChI=1S/C18H16F3N5O/c1-2-3-8-17(24-25-17)9-11-22-16(27)13-5-4-6-14(12-13)26-15(7-10-23-26)18(19,20)21/h1,4-7,10,12H,3,8-9,11H2,(H,22,27)
InChIKeyVGGMGPCHRQBOKL-UHFFFAOYSA-N
XLogP3.59
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 166416492) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide is C#CCCC1(CCNC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide?
The InChIKey is VGGMGPCHRQBOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-2-3-8-17(24-25-17)9-11-22-16(27)13-5-4-6-14(12-13)26-15(7-10-23-26)18(19,20)21/h1,4-7,10,12H,3,8-9,11H2,(H,22,27).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 375.35 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 166416492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).