2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C16H19F2N3 — CID 136839390

IUPAC2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1cc2n(n1)C(c1cc(F)cc(F)c1)CCN2
InChIInChI=1S/C16H19F2N3/c1-16(2,3)14-9-15-19-5-4-13(21(15)20-14)10-6-11(17)8-12(18)7-10/h6-9,13,19H,4-5H2,1-3H3
InChIKeyKMDVDFNVLFPVIG-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.86
Rot. Bonds1

About 2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136839390) has the molecular formula C16H19F2N3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136839390
Molecular FormulaC16H19F2N3
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1cc2n(n1)C(c1cc(F)cc(F)c1)CCN2
InChIInChI=1S/C16H19F2N3/c1-16(2,3)14-9-15-19-5-4-13(21(15)20-14)10-6-11(17)8-12(18)7-10/h6-9,13,19H,4-5H2,1-3H3
InChIKeyKMDVDFNVLFPVIG-UHFFFAOYSA-N
XLogP3.86
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136839390) is 2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC(C)(C)c1cc2n(n1)C(c1cc(F)cc(F)c1)CCN2.
What is the InChIKey of 2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is KMDVDFNVLFPVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3/c1-16(2,3)14-9-15-19-5-4-13(21(15)20-14)10-6-11(17)8-12(18)7-10/h6-9,13,19H,4-5H2,1-3H3.
What are the key properties of 2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 291.35 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136839390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).