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

C13H11ClF3N3 — CID 4767484

IUPAC7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2CC(C(F)(F)Cl)n3nccc3N2)cc1
InChIInChI=1S/C13H11ClF3N3/c14-13(16,17)11-7-10(8-1-3-9(15)4-2-8)19-12-5-6-18-20(11)12/h1-6,10-11,19H,7H2
InChIKeyNRRGYTCDQCVTCU-UHFFFAOYSA-N
MW301.70 g/mol
LogP3.95
Rot. Bonds2

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

7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 4767484) has the molecular formula C13H11ClF3N3 and a molecular weight of 301.70 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID4767484
Molecular FormulaC13H11ClF3N3
Molecular Weight301.70 g/mol
Exact Mass301.06
IUPAC Name7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2CC(C(F)(F)Cl)n3nccc3N2)cc1
InChIInChI=1S/C13H11ClF3N3/c14-13(16,17)11-7-10(8-1-3-9(15)4-2-8)19-12-5-6-18-20(11)12/h1-6,10-11,19H,7H2
InChIKeyNRRGYTCDQCVTCU-UHFFFAOYSA-N
XLogP3.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4767498
(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135827673
(5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135895637
(5S,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135827656
(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
5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4773134
5-(1-ethyl-5-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135851195
5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3468034
(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
[(5R,7R)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1127837
(2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 102430675

Frequently Asked Questions

What is the IUPAC name of 7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 4767484) is 7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is Fc1ccc(C2CC(C(F)(F)Cl)n3nccc3N2)cc1.
What is the InChIKey of 7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is NRRGYTCDQCVTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3/c14-13(16,17)11-7-10(8-1-3-9(15)4-2-8)19-12-5-6-18-20(11)12/h1-6,10-11,19H,7H2.
What are the key properties of 7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 301.70 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4767484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).