N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine

C21H16Cl2F3N3S — CID 58985832

IUPACN-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine
SMILESCn1nc(-c2cccs2)cc1NC(C#CC1CC1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C21H16Cl2F3N3S/c1-29-19(12-17(28-29)18-3-2-8-30-18)27-20(21(24,25)26,7-6-13-4-5-13)14-9-15(22)11-16(23)10-14/h2-3,8-13,27H,4-5H2,1H3
InChIKeyZWLQFIDJXUGIGD-UHFFFAOYSA-N
MW470.35 g/mol
LogP6.74
Rot. Bonds4

About N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine

N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine (PubChem CID 58985832) has the molecular formula C21H16Cl2F3N3S and a molecular weight of 470.35 g/mol. Its IUPAC name is N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine.

Molecular Properties

Compound NameN-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine
PubChem CID58985832
Molecular FormulaC21H16Cl2F3N3S
Molecular Weight470.35 g/mol
Exact Mass469.04
IUPAC NameN-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine
SMILESCn1nc(-c2cccs2)cc1NC(C#CC1CC1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C21H16Cl2F3N3S/c1-29-19(12-17(28-29)18-3-2-8-30-18)27-20(21(24,25)26,7-6-13-4-5-13)14-9-15(22)11-16(23)10-14/h2-3,8-13,27H,4-5H2,1H3
InChIKeyZWLQFIDJXUGIGD-UHFFFAOYSA-N
XLogP6.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
The IUPAC name of N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine (CID 58985832) is N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine.
What is the SMILES notation for N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
The canonical SMILES for N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine is Cn1nc(-c2cccs2)cc1NC(C#CC1CC1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
The InChIKey is ZWLQFIDJXUGIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3S/c1-29-19(12-17(28-29)18-3-2-8-30-18)27-20(21(24,25)26,7-6-13-4-5-13)14-9-15(22)11-16(23)10-14/h2-3,8-13,27H,4-5H2,1H3.
What are the key properties of N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine has a molecular weight of 470.35 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopropyl-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-yl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine is sourced from PubChem (CID 58985832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).