3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile

C14H11F6N3O2 — CID 174379522

IUPAC3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile
SMILESCc1ccc(N2N=C(C#N)C(C(O)C(F)(F)F)C2O)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F6N3O2/c1-6-2-3-9(7(4-6)13(15,16)17)23-12(25)10(8(5-21)22-23)11(24)14(18,19)20/h2-4,10-12,24-25H,1H3
InChIKeyNVYPXANLMNCIAU-UHFFFAOYSA-N
MW367.25 g/mol
LogP2.57
Rot. Bonds2

About 3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile

3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile (PubChem CID 174379522) has the molecular formula C14H11F6N3O2 and a molecular weight of 367.25 g/mol. Its IUPAC name is 3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile
PubChem CID174379522
Molecular FormulaC14H11F6N3O2
Molecular Weight367.25 g/mol
Exact Mass367.08
IUPAC Name3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile
SMILESCc1ccc(N2N=C(C#N)C(C(O)C(F)(F)F)C2O)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F6N3O2/c1-6-2-3-9(7(4-6)13(15,16)17)23-12(25)10(8(5-21)22-23)11(24)14(18,19)20/h2-4,10-12,24-25H,1H3
InChIKeyNVYPXANLMNCIAU-UHFFFAOYSA-N
XLogP2.57
TPSA79.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile?
The IUPAC name of 3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile (CID 174379522) is 3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile.
What is the SMILES notation for 3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile?
The canonical SMILES for 3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile is Cc1ccc(N2N=C(C#N)C(C(O)C(F)(F)F)C2O)c(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile?
The InChIKey is NVYPXANLMNCIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6N3O2/c1-6-2-3-9(7(4-6)13(15,16)17)23-12(25)10(8(5-21)22-23)11(24)14(18,19)20/h2-4,10-12,24-25H,1H3.
What are the key properties of 3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile?
3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile has a molecular weight of 367.25 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazole-5-carbonitrile is sourced from PubChem (CID 174379522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).