4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol

C15H12F6N6O2 — CID 172578462

IUPAC4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol
SMILESCC1=NN(c2cnc(C(F)(F)F)nc2)C(O)C1C(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C15H12F6N6O2/c1-6-9(10(28)7-2-22-12(23-3-7)14(16,17)18)11(29)27(26-6)8-4-24-13(25-5-8)15(19,20)21/h2-5,9-11,28-29H,1H3
InChIKeyLRNIQLHINUJSES-UHFFFAOYSA-N
MW422.29 g/mol
LogP2.17
Rot. Bonds3

About 4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol

4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol (PubChem CID 172578462) has the molecular formula C15H12F6N6O2 and a molecular weight of 422.29 g/mol. Its IUPAC name is 4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol.

Molecular Properties

Compound Name4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol
PubChem CID172578462
Molecular FormulaC15H12F6N6O2
Molecular Weight422.29 g/mol
Exact Mass422.09
IUPAC Name4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol
SMILESCC1=NN(c2cnc(C(F)(F)F)nc2)C(O)C1C(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C15H12F6N6O2/c1-6-9(10(28)7-2-22-12(23-3-7)14(16,17)18)11(29)27(26-6)8-4-24-13(25-5-8)15(19,20)21/h2-5,9-11,28-29H,1H3
InChIKeyLRNIQLHINUJSES-UHFFFAOYSA-N
XLogP2.17
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol
CID 177210199
2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol
CID 170785969
4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile
CID 174306750
4-(1-hydroxyethyl)-5-methyl-2-phenyl-3,4-dihydropyrazol-3-ol;hydrate
CID 177065019
5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol
CID 174253672
5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol
CID 174379367
2-methyl-5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
CID 159606910
2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile
CID 170785935
1-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol
CID 141463807
2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-5-methyl-3,4-dihydropyrazol-3-ol
CID 172578440
4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171892373
2-amino-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 82392538

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol?
The IUPAC name of 4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol (CID 172578462) is 4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol.
What is the SMILES notation for 4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol?
The canonical SMILES for 4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol is CC1=NN(c2cnc(C(F)(F)F)nc2)C(O)C1C(O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol?
The InChIKey is LRNIQLHINUJSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N6O2/c1-6-9(10(28)7-2-22-12(23-3-7)14(16,17)18)11(29)27(26-6)8-4-24-13(25-5-8)15(19,20)21/h2-5,9-11,28-29H,1H3.
What are the key properties of 4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol?
4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol has a molecular weight of 422.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazol-3-ol is sourced from PubChem (CID 172578462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).