(3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one

C10H13F3N2O2 — CID 140925029

IUPAC(3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one
SMILESCn1cc(C(=O)C[C@@H](CCO)C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O2/c1-15-6-7(5-14-15)9(17)4-8(2-3-16)10(11,12)13/h5-6,8,16H,2-4H2,1H3/t8-/m1/s1
InChIKeyLDQUGMKUZSYUKZ-MRVPVSSYSA-N
MW250.22 g/mol
LogP1.55
Rot. Bonds5

About (3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one

(3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one (PubChem CID 140925029) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is (3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one.

Molecular Properties

Compound Name(3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one
PubChem CID140925029
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name(3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one
SMILESCn1cc(C(=O)C[C@@H](CCO)C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O2/c1-15-6-7(5-14-15)9(17)4-8(2-3-16)10(11,12)13/h5-6,8,16H,2-4H2,1H3/t8-/m1/s1
InChIKeyLDQUGMKUZSYUKZ-MRVPVSSYSA-N
XLogP1.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one?
The IUPAC name of (3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one (CID 140925029) is (3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one.
What is the SMILES notation for (3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one?
The canonical SMILES for (3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one is Cn1cc(C(=O)C[C@@H](CCO)C(F)(F)F)cn1.
What is the InChIKey of (3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one?
The InChIKey is LDQUGMKUZSYUKZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-15-6-7(5-14-15)9(17)4-8(2-3-16)10(11,12)13/h5-6,8,16H,2-4H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one?
(3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one has a molecular weight of 250.22 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one is sourced from PubChem (CID 140925029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).