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

C19H16Cl2F3N3S — CID 71162970

IUPACN-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine
SMILESCn1nc(-c2cccs2)cc1NC(c1cc(Cl)cc(Cl)c1)(C1CC1)C(F)(F)F
InChIInChI=1S/C19H16Cl2F3N3S/c1-27-17(10-15(26-27)16-3-2-6-28-16)25-18(11-4-5-11,19(22,23)24)12-7-13(20)9-14(21)8-12/h2-3,6-11,25H,4-5H2,1H3
InChIKeyIEVVBXJSWAMYHV-UHFFFAOYSA-N
MW446.33 g/mol
LogP6.74
Rot. Bonds5

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

N-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine (PubChem CID 71162970) has the molecular formula C19H16Cl2F3N3S and a molecular weight of 446.33 g/mol. Its IUPAC name is N-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine.

Molecular Properties

Compound NameN-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine
PubChem CID71162970
Molecular FormulaC19H16Cl2F3N3S
Molecular Weight446.33 g/mol
Exact Mass445.04
IUPAC NameN-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine
SMILESCn1nc(-c2cccs2)cc1NC(c1cc(Cl)cc(Cl)c1)(C1CC1)C(F)(F)F
InChIInChI=1S/C19H16Cl2F3N3S/c1-27-17(10-15(26-27)16-3-2-6-28-16)25-18(11-4-5-11,19(22,23)24)12-7-13(20)9-14(21)8-12/h2-3,6-11,25H,4-5H2,1H3
InChIKeyIEVVBXJSWAMYHV-UHFFFAOYSA-N
XLogP6.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
The IUPAC name of N-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine (CID 71162970) is N-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine.
What is the SMILES notation for N-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
The canonical SMILES for N-[1-cyclopropyl-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)(C1CC1)C(F)(F)F.
What is the InChIKey of N-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
The InChIKey is IEVVBXJSWAMYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3S/c1-27-17(10-15(26-27)16-3-2-6-28-16)25-18(11-4-5-11,19(22,23)24)12-7-13(20)9-14(21)8-12/h2-3,6-11,25H,4-5H2,1H3.
What are the key properties of N-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine?
N-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine has a molecular weight of 446.33 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclopropyl-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-1-methyl-3-thiophen-2-ylpyrazol-5-amine is sourced from PubChem (CID 71162970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).