N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine

C16H12Cl2F3N3S — CID 24849333

IUPACN-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine
SMILESCn1nc(-c2cccs2)cc1NC(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H12Cl2F3N3S/c1-24-14(8-12(23-24)13-3-2-4-25-13)22-15(16(19,20)21)9-5-10(17)7-11(18)6-9/h2-8,15,22H,1H3
InChIKeyHMCHYVXTAKMFMG-UHFFFAOYSA-N
MW406.26 g/mol
LogP6.17
Rot. Bonds4

About N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine

N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine (PubChem CID 24849333) has the molecular formula C16H12Cl2F3N3S and a molecular weight of 406.26 g/mol. Its IUPAC name is N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine.

Molecular Properties

Compound NameN-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine
PubChem CID24849333
Molecular FormulaC16H12Cl2F3N3S
Molecular Weight406.26 g/mol
Exact Mass405.01
IUPAC NameN-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine
SMILESCn1nc(-c2cccs2)cc1NC(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H12Cl2F3N3S/c1-24-14(8-12(23-24)13-3-2-4-25-13)22-15(16(19,20)21)9-5-10(17)7-11(18)6-9/h2-8,15,22H,1H3
InChIKeyHMCHYVXTAKMFMG-UHFFFAOYSA-N
XLogP6.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.26
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
The IUPAC name of N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine (CID 24849333) is N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine.
What is the SMILES notation for N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
The canonical SMILES for N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine is Cn1nc(-c2cccs2)cc1NC(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
The InChIKey is HMCHYVXTAKMFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N3S/c1-24-14(8-12(23-24)13-3-2-4-25-13)22-15(16(19,20)21)9-5-10(17)7-11(18)6-9/h2-8,15,22H,1H3.
What are the key properties of N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine has a molecular weight of 406.26 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine is sourced from PubChem (CID 24849333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).