3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one

C14H11F3N4O2 — CID 139532702

IUPAC3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one
SMILESCc1cc(=O)[nH]n1Cc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H11F3N4O2/c1-8-6-11(22)19-21(8)7-9-2-4-10(5-3-9)12-18-13(23-20-12)14(15,16)17/h2-6H,7H2,1H3,(H,19,22)
InChIKeyDUUGBXZGTHNQPO-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.60
Rot. Bonds3

About 3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one

3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one (PubChem CID 139532702) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one
PubChem CID139532702
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one
SMILESCc1cc(=O)[nH]n1Cc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H11F3N4O2/c1-8-6-11(22)19-21(8)7-9-2-4-10(5-3-9)12-18-13(23-20-12)14(15,16)17/h2-6H,7H2,1H3,(H,19,22)
InChIKeyDUUGBXZGTHNQPO-UHFFFAOYSA-N
XLogP2.60
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 166793542
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2,4-triazol-3-amine
CID 162746240
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847
3-[4-[(5-methylindol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532772
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532637
4-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-2-one
CID 137358408
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
N-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 147615340
3-[4-(triazolo[4,5-b]pyridin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135353242
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate
CID 137420113

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one?
The IUPAC name of 3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one (CID 139532702) is 3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one.
What is the SMILES notation for 3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one?
The canonical SMILES for 3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one is Cc1cc(=O)[nH]n1Cc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one?
The InChIKey is DUUGBXZGTHNQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c1-8-6-11(22)19-21(8)7-9-2-4-10(5-3-9)12-18-13(23-20-12)14(15,16)17/h2-6H,7H2,1H3,(H,19,22).
What are the key properties of 3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one?
3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one has a molecular weight of 324.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one is sourced from PubChem (CID 139532702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).