(2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

C14H14F6N4O2 — CID 51427413

IUPAC(2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1N=CC[C@]1(O)C(F)(F)F)n1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C14H14F6N4O2/c1-7(11(25)24-12(26,4-5-21-24)14(18,19)20)23-9(8-2-3-8)6-10(22-23)13(15,16)17/h5-8,26H,2-4H2,1H3/t7-,12+/m1/s1
InChIKeyYBTXKHPJACKOSE-KRTXAFLBSA-N
MW384.28 g/mol
LogP2.81
Rot. Bonds3

About (2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

(2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 51427413) has the molecular formula C14H14F6N4O2 and a molecular weight of 384.28 g/mol. Its IUPAC name is (2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID51427413
Molecular FormulaC14H14F6N4O2
Molecular Weight384.28 g/mol
Exact Mass384.10
IUPAC Name(2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1N=CC[C@]1(O)C(F)(F)F)n1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C14H14F6N4O2/c1-7(11(25)24-12(26,4-5-21-24)14(18,19)20)23-9(8-2-3-8)6-10(22-23)13(15,16)17/h5-8,26H,2-4H2,1H3/t7-,12+/m1/s1
InChIKeyYBTXKHPJACKOSE-KRTXAFLBSA-N
XLogP2.81
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 51427413) is (2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is C[C@H](C(=O)N1N=CC[C@]1(O)C(F)(F)F)n1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of (2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is YBTXKHPJACKOSE-KRTXAFLBSA-N. The full InChI is InChI=1S/C14H14F6N4O2/c1-7(11(25)24-12(26,4-5-21-24)14(18,19)20)23-9(8-2-3-8)6-10(22-23)13(15,16)17/h5-8,26H,2-4H2,1H3/t7-,12+/m1/s1.
What are the key properties of (2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
(2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 384.28 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 51427413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).