4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine

C15H11ClF3N5 — CID 166101518

IUPAC4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)(F)F)cc2Cc2ccccc2)n1
InChIInChI=1S/C15H11ClF3N5/c16-12-7-11(21-14(20)22-12)13-10(6-9-4-2-1-3-5-9)8-24(23-13)15(17,18)19/h1-5,7-8H,6H2,(H2,20,21,22)
InChIKeySIVFACOQQPECQU-UHFFFAOYSA-N
MW353.74 g/mol
LogP3.64
Rot. Bonds3

About 4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine

4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine (PubChem CID 166101518) has the molecular formula C15H11ClF3N5 and a molecular weight of 353.74 g/mol. Its IUPAC name is 4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine
PubChem CID166101518
Molecular FormulaC15H11ClF3N5
Molecular Weight353.74 g/mol
Exact Mass353.07
IUPAC Name4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)(F)F)cc2Cc2ccccc2)n1
InChIInChI=1S/C15H11ClF3N5/c16-12-7-11(21-14(20)22-12)13-10(6-9-4-2-1-3-5-9)8-24(23-13)15(17,18)19/h1-5,7-8H,6H2,(H2,20,21,22)
InChIKeySIVFACOQQPECQU-UHFFFAOYSA-N
XLogP3.64
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine?
The IUPAC name of 4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine (CID 166101518) is 4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine.
What is the SMILES notation for 4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine?
The canonical SMILES for 4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine is Nc1nc(Cl)cc(-c2nn(C(F)(F)F)cc2Cc2ccccc2)n1.
What is the InChIKey of 4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine?
The InChIKey is SIVFACOQQPECQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N5/c16-12-7-11(21-14(20)22-12)13-10(6-9-4-2-1-3-5-9)8-24(23-13)15(17,18)19/h1-5,7-8H,6H2,(H2,20,21,22).
What are the key properties of 4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine?
4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine has a molecular weight of 353.74 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-1-(trifluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine is sourced from PubChem (CID 166101518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).