4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine

C23H20F3N5S — CID 10182713

IUPAC4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine
SMILESCc1c(-c2ccnc(Nc3ccccc3)n2)c(SCCC(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C23H20F3N5S/c1-16-20(19-12-14-27-22(29-19)28-17-8-4-2-5-9-17)21(32-15-13-23(24,25)26)30-31(16)18-10-6-3-7-11-18/h2-12,14H,13,15H2,1H3,(H,27,28,29)
InChIKeyZOYFOVFBXWOCCZ-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.43
Rot. Bonds7

About 4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine

4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine (PubChem CID 10182713) has the molecular formula C23H20F3N5S and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine
PubChem CID10182713
Molecular FormulaC23H20F3N5S
Molecular Weight455.51 g/mol
Exact Mass455.14
IUPAC Name4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine
SMILESCc1c(-c2ccnc(Nc3ccccc3)n2)c(SCCC(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C23H20F3N5S/c1-16-20(19-12-14-27-22(29-19)28-17-8-4-2-5-9-17)21(32-15-13-23(24,25)26)30-31(16)18-10-6-3-7-11-18/h2-12,14H,13,15H2,1H3,(H,27,28,29)
InChIKeyZOYFOVFBXWOCCZ-UHFFFAOYSA-N
XLogP6.43
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine?
The IUPAC name of 4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine (CID 10182713) is 4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine?
The canonical SMILES for 4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine is Cc1c(-c2ccnc(Nc3ccccc3)n2)c(SCCC(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine?
The InChIKey is ZOYFOVFBXWOCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5S/c1-16-20(19-12-14-27-22(29-19)28-17-8-4-2-5-9-17)21(32-15-13-23(24,25)26)30-31(16)18-10-6-3-7-11-18/h2-12,14H,13,15H2,1H3,(H,27,28,29).
What are the key properties of 4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine?
4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine has a molecular weight of 455.51 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 10182713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).