2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine

C17H11F3N4O — CID 137371066

IUPAC2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine
SMILESCc1cc(C#Cc2ncccn2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F3N4O/c1-12-11-13(3-8-16-21-9-2-10-22-16)23-24(12)14-4-6-15(7-5-14)25-17(18,19)20/h2,4-7,9-11H,1H3
InChIKeyLSJATVOOXOOBKI-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.27
Rot. Bonds2

About 2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine

2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine (PubChem CID 137371066) has the molecular formula C17H11F3N4O and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine.

Molecular Properties

Compound Name2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine
PubChem CID137371066
Molecular FormulaC17H11F3N4O
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Name2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine
SMILESCc1cc(C#Cc2ncccn2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F3N4O/c1-12-11-13(3-8-16-21-9-2-10-22-16)23-24(12)14-4-6-15(7-5-14)25-17(18,19)20/h2,4-7,9-11H,1H3
InChIKeyLSJATVOOXOOBKI-UHFFFAOYSA-N
XLogP3.27
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine
CID 176921168
CID 176921345
CID 176921345
2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine
CID 159883393
N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
CID 176922421
3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole
CID 141151504
5-methyl-1-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-3-amine
CID 114281023
2-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine
CID 68630973
3,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 176921516
(5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55760844
3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 130222893
2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine
CID 176921871
methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride
CID 168824971

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine?
The IUPAC name of 2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine (CID 137371066) is 2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine.
What is the SMILES notation for 2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine?
The canonical SMILES for 2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine is Cc1cc(C#Cc2ncccn2)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine?
The InChIKey is LSJATVOOXOOBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O/c1-12-11-13(3-8-16-21-9-2-10-22-16)23-24(12)14-4-6-15(7-5-14)25-17(18,19)20/h2,4-7,9-11H,1H3.
What are the key properties of 2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine?
2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine has a molecular weight of 344.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine is sourced from PubChem (CID 137371066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).