N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

C21H18FN3O — CID 175208241

IUPACN-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NC#CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18FN3O/c1-15-19(20(22)25(2)24-15)21(26)23-14-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,1-2H3,(H,23,26)
InChIKeyXOSZKDSHPJSUJC-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.39
Rot. Bonds3

About N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 175208241) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
PubChem CID175208241
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC NameN-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NC#CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18FN3O/c1-15-19(20(22)25(2)24-15)21(26)23-14-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,1-2H3,(H,23,26)
InChIKeyXOSZKDSHPJSUJC-UHFFFAOYSA-N
XLogP3.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(2-ethynylphenyl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 174989669
5-fluoro-1,3-dimethyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 87475107
N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 23154700
N-benzhydryl-2,5-dimethylpyrazole-3-carboxamide
CID 87023695
5-fluoro-1,3-dimethyl-N-[2-[(2S)-4-methylhexan-2-yl]phenyl]pyrazole-4-carboxamide
CID 142208045
N-(4-bromophenyl)-5-fluoro-1,3-dimethyl-N-phenylpyrazole-4-carboxamide
CID 22620348
(3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone
CID 154867595
2-oxo-N-(1-phenylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 84962872
1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate
CID 40567651
N-[2-(4-chlorophenyl)-3-methylphenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 18718226
N'-benzoyl-1,3,5-trimethylpyrazole-4-carbohydrazide
CID 24672088

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (CID 175208241) is N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)c(F)c1C(=O)NC#CC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is XOSZKDSHPJSUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-15-19(20(22)25(2)24-15)21(26)23-14-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,1-2H3,(H,23,26).
What are the key properties of N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 175208241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).