(3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole

C17H15F3N2 — CID 102160987

IUPAC(3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESCC1=NN(c2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H15F3N2/c1-12-11-16(22(21-12)15-5-3-2-4-6-15)13-7-9-14(10-8-13)17(18,19)20/h2-10,16H,11H2,1H3/t16-/m0/s1
InChIKeyGWJBWFUQCXKMBZ-INIZCTEOSA-N
MW304.32 g/mol
LogP5.03
Rot. Bonds2

About (3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole

(3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (PubChem CID 102160987) has the molecular formula C17H15F3N2 and a molecular weight of 304.32 g/mol. Its IUPAC name is (3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
PubChem CID102160987
Molecular FormulaC17H15F3N2
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name(3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESCC1=NN(c2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H15F3N2/c1-12-11-16(22(21-12)15-5-3-2-4-6-15)13-7-9-14(10-8-13)17(18,19)20/h2-10,16H,11H2,1H3/t16-/m0/s1
InChIKeyGWJBWFUQCXKMBZ-INIZCTEOSA-N
XLogP5.03
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.32
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (CID 102160987) is (3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is CC1=NN(c2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The InChIKey is GWJBWFUQCXKMBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15F3N2/c1-12-11-16(22(21-12)15-5-3-2-4-6-15)13-7-9-14(10-8-13)17(18,19)20/h2-10,16H,11H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
(3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole has a molecular weight of 304.32 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 102160987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).