N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine

C21H18F3N3S — CID 16747603

IUPACN-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine
SMILESCn1nc(-c2cccs2)cc1NC(C#CC1CC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H18F3N3S/c1-27-19(14-17(26-27)18-8-5-13-28-18)25-20(21(22,23)24,12-11-15-9-10-15)16-6-3-2-4-7-16/h2-8,13-15,25H,9-10H2,1H3
InChIKeyZDRXRRPPLAMQIV-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.43
Rot. Bonds4

About N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine

N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine (PubChem CID 16747603) has the molecular formula C21H18F3N3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine.

Molecular Properties

Compound NameN-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine
PubChem CID16747603
Molecular FormulaC21H18F3N3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine
SMILESCn1nc(-c2cccs2)cc1NC(C#CC1CC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H18F3N3S/c1-27-19(14-17(26-27)18-8-5-13-28-18)25-20(21(22,23)24,12-11-15-9-10-15)16-6-3-2-4-7-16/h2-8,13-15,25H,9-10H2,1H3
InChIKeyZDRXRRPPLAMQIV-UHFFFAOYSA-N
XLogP5.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine 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

(E)-N-[2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-thiophen-3-ylmethanimine
CID 58907091
2-methyl-N-(thiophen-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 58907097
N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-2-methyl-5-thiophen-2-ylpyrazol-3-amine
CID 58985832
N-[2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-thiophen-3-ylmethanimine
CID 69171306
N-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine
CID 71162970
1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine
CID 142844521
N-(2,5-dimethylpyrazol-3-yl)-N-(2-thiophen-2-ylcyclopropyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 150198918
1-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-thiophen-2-yl-2H-quinoline
CID 155287725
1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-3-yl-2H-quinoline
CID 162619685
3-[4-[[3-(4-Fluorophenyl)-1-methylpyrazol-5-yl]amino]thiophen-2-yl]-1-sulfanylpyrazol-5-amine
CID 163565317
3-(3-Fluorophenyl)-4-methyl-1-[2-(4-methyl-3-prop-1-en-2-ylthiophen-2-yl)iminopropyl]pyrazol-5-amine
CID 173805795
1-[2-(3-Buta-2,3-dien-2-yl-4-methylthiophen-2-yl)iminopropyl]-3-(3-fluorophenyl)-4-methylpyrazol-5-amine
CID 173848245

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
The IUPAC name of N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine (CID 16747603) is N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine.
What is the SMILES notation for N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
The canonical SMILES for N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine is Cn1nc(-c2cccs2)cc1NC(C#CC1CC1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
The InChIKey is ZDRXRRPPLAMQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3S/c1-27-19(14-17(26-27)18-8-5-13-28-18)25-20(21(22,23)24,12-11-15-9-10-15)16-6-3-2-4-7-16/h2-8,13-15,25H,9-10H2,1H3.
What are the key properties of N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine has a molecular weight of 401.46 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropyl-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine is sourced from PubChem (CID 16747603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).