5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine

C17H12F3N5 — CID 56642607

IUPAC5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine
SMILESCn1ncc(C#Cc2cnc(N)nc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F3N5/c1-25-15(12-4-6-14(7-5-12)17(18,19)20)13(10-24-25)3-2-11-8-22-16(21)23-9-11/h4-10H,1H3,(H2,21,22,23)
InChIKeyCNAWQQDCASENIY-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.88
Rot. Bonds1

About 5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine

5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine (PubChem CID 56642607) has the molecular formula C17H12F3N5 and a molecular weight of 343.31 g/mol. Its IUPAC name is 5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine
PubChem CID56642607
Molecular FormulaC17H12F3N5
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine
SMILESCn1ncc(C#Cc2cnc(N)nc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F3N5/c1-25-15(12-4-6-14(7-5-12)17(18,19)20)13(10-24-25)3-2-11-8-22-16(21)23-9-11/h4-10H,1H3,(H2,21,22,23)
InChIKeyCNAWQQDCASENIY-UHFFFAOYSA-N
XLogP2.88
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine (CID 56642607) is 5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine is Cn1ncc(C#Cc2cnc(N)nc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine?
The InChIKey is CNAWQQDCASENIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5/c1-25-15(12-4-6-14(7-5-12)17(18,19)20)13(10-24-25)3-2-11-8-22-16(21)23-9-11/h4-10H,1H3,(H2,21,22,23).
What are the key properties of 5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine?
5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine has a molecular weight of 343.31 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine is sourced from PubChem (CID 56642607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).