7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C15H17F2N3O2 — CID 4773424

IUPAC7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2CC(C(F)F)n3nccc3N2)cc1OC
InChIInChI=1S/C15H17F2N3O2/c1-21-12-4-3-9(7-13(12)22-2)10-8-11(15(16)17)20-14(19-10)5-6-18-20/h3-7,10-11,15,19H,8H2,1-2H3
InChIKeyCTGMFVPKOKQINI-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.26
Rot. Bonds4

About 7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 4773424) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID4773424
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2CC(C(F)F)n3nccc3N2)cc1OC
InChIInChI=1S/C15H17F2N3O2/c1-21-12-4-3-9(7-13(12)22-2)10-8-11(15(16)17)20-14(19-10)5-6-18-20/h3-7,10-11,15,19H,8H2,1-2H3
InChIKeyCTGMFVPKOKQINI-UHFFFAOYSA-N
XLogP3.26
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 4773424) is 7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is COc1ccc(C2CC(C(F)F)n3nccc3N2)cc1OC.
What is the InChIKey of 7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is CTGMFVPKOKQINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-21-12-4-3-9(7-13(12)22-2)10-8-11(15(16)17)20-14(19-10)5-6-18-20/h3-7,10-11,15,19H,8H2,1-2H3.
What are the key properties of 7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 309.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4773424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).