5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C13H12ClF2N3 — CID 4773491

IUPAC5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFC(F)C1CC(c2ccc(Cl)cc2)Nc2ccnn21
InChIInChI=1S/C13H12ClF2N3/c14-9-3-1-8(2-4-9)10-7-11(13(15)16)19-12(18-10)5-6-17-19/h1-6,10-11,13,18H,7H2
InChIKeyOEFKRFDOUVYBDN-UHFFFAOYSA-N
MW283.71 g/mol
LogP3.90
Rot. Bonds2

About 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 4773491) has the molecular formula C13H12ClF2N3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID4773491
Molecular FormulaC13H12ClF2N3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFC(F)C1CC(c2ccc(Cl)cc2)Nc2ccnn21
InChIInChI=1S/C13H12ClF2N3/c14-9-3-1-8(2-4-9)10-7-11(13(15)16)19-12(18-10)5-6-17-19/h1-6,10-11,13,18H,7H2
InChIKeyOEFKRFDOUVYBDN-UHFFFAOYSA-N
XLogP3.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 4773491) is 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is FC(F)C1CC(c2ccc(Cl)cc2)Nc2ccnn21.
What is the InChIKey of 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is OEFKRFDOUVYBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3/c14-9-3-1-8(2-4-9)10-7-11(13(15)16)19-12(18-10)5-6-17-19/h1-6,10-11,13,18H,7H2.
What are the key properties of 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 283.71 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4773491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).