5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C15H13F6N3 — CID 4773134

IUPAC5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(c1ccc(F)cc1)N2
InChIInChI=1S/C15H13F6N3/c1-8-6-13-22-11(9-2-4-10(16)5-3-9)7-12(24(13)23-8)14(17,18)15(19,20)21/h2-6,11-12,22H,7H2,1H3
InChIKeyJIZFPFIDCXNZOD-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.63
Rot. Bonds2

About 5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 4773134) has the molecular formula C15H13F6N3 and a molecular weight of 349.28 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID4773134
Molecular FormulaC15H13F6N3
Molecular Weight349.28 g/mol
Exact Mass349.10
IUPAC Name5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(c1ccc(F)cc1)N2
InChIInChI=1S/C15H13F6N3/c1-8-6-13-22-11(9-2-4-10(16)5-3-9)7-12(24(13)23-8)14(17,18)15(19,20)21/h2-6,11-12,22H,7H2,1H3
InChIKeyJIZFPFIDCXNZOD-UHFFFAOYSA-N
XLogP4.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136786238
(5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136786269
4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136814084
ethyl (5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 136911869
5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4771848
5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3468034
4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 136764234
(5R,7R)-7-(difluoromethyl)-5-(4-methoxyphenyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136786246
(5S,7R)-2-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136786258
(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257661
(5R,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257660
[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1126903

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 4773134) is 5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is Cc1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(c1ccc(F)cc1)N2.
What is the InChIKey of 5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is JIZFPFIDCXNZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6N3/c1-8-6-13-22-11(9-2-4-10(16)5-3-9)7-12(24(13)23-8)14(17,18)15(19,20)21/h2-6,11-12,22H,7H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 349.28 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4773134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).