1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine

C15H10Cl2F3N5S — CID 44394751

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine
SMILESCSC1=NN(C(=C1C2=CN=CN=C2)N)C3=C(C=C(C=C3Cl)C(F)(F)F)Cl
InChIInChI=1S/C15H10Cl2F3N5S/c1-26-14-11(7-4-22-6-23-5-7)13(21)25(24-14)12-9(16)2-8(3-10(12)17)15(18,19)20/h2-6H,21H2,1H3
InChIKeyRLSLJSBRYUWKFW-UHFFFAOYSA-N
MW420.20 g/mol
LogP4.40
Rot. Bonds3

About 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine

1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine (PubChem CID 44394751) has the molecular formula C15H10Cl2F3N5S and a molecular weight of 420.20 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine.

Molecular Properties

Compound Name1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine
PubChem CID44394751
Molecular FormulaC15H10Cl2F3N5S
Molecular Weight420.20 g/mol
Exact Mass419.00
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine
SMILESCSC1=NN(C(=C1C2=CN=CN=C2)N)C3=C(C=C(C=C3Cl)C(F)(F)F)Cl
InChIInChI=1S/C15H10Cl2F3N5S/c1-26-14-11(7-4-22-6-23-5-7)13(21)25(24-14)12-9(16)2-8(3-10(12)17)15(18,19)20/h2-6H,21H2,1H3
InChIKeyRLSLJSBRYUWKFW-UHFFFAOYSA-N
XLogP4.40
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity471

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.20
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine?
The IUPAC name of 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine (CID 44394751) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine.
What is the SMILES notation for 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine?
The canonical SMILES for 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine is CSC1=NN(C(=C1C2=CN=CN=C2)N)C3=C(C=C(C=C3Cl)C(F)(F)F)Cl.
What is the InChIKey of 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine?
The InChIKey is RLSLJSBRYUWKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3N5S/c1-26-14-11(7-4-22-6-23-5-7)13(21)25(24-14)12-9(16)2-8(3-10(12)17)15(18,19)20/h2-6H,21H2,1H3.
What are the key properties of 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine?
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine has a molecular weight of 420.20 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-pyrimidin-5-ylpyrazol-5-amine is sourced from PubChem (CID 44394751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).