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

C15H12ClF2N5 — CID 166101615

IUPAC4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2)n1
InChIInChI=1S/C15H12ClF2N5/c16-12-7-11(20-15(19)21-12)13-10(8-23(22-13)14(17)18)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H2,19,20,21)
InChIKeyNKECYICDPZLBOG-UHFFFAOYSA-N
MW335.75 g/mol
LogP3.56
Rot. Bonds4

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

4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine (PubChem CID 166101615) has the molecular formula C15H12ClF2N5 and a molecular weight of 335.75 g/mol. Its IUPAC name is 4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine
PubChem CID166101615
Molecular FormulaC15H12ClF2N5
Molecular Weight335.75 g/mol
Exact Mass335.07
IUPAC Name4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2)n1
InChIInChI=1S/C15H12ClF2N5/c16-12-7-11(20-15(19)21-12)13-10(8-23(22-13)14(17)18)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H2,19,20,21)
InChIKeyNKECYICDPZLBOG-UHFFFAOYSA-N
XLogP3.56
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 53.56
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-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine?
The IUPAC name of 4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine (CID 166101615) is 4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine.
What is the SMILES notation for 4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine?
The canonical SMILES for 4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2)n1.
What is the InChIKey of 4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine?
The InChIKey is NKECYICDPZLBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N5/c16-12-7-11(20-15(19)21-12)13-10(8-23(22-13)14(17)18)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H2,19,20,21).
What are the key properties of 4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine?
4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine has a molecular weight of 335.75 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-1-(difluoromethyl)pyrazol-3-yl]-6-chloropyrimidin-2-amine is sourced from PubChem (CID 166101615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).