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

C9H8F4N4 — CID 4773457

IUPAC5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c1NC(C(F)F)CC2C(F)F
InChIInChI=1S/C9H8F4N4/c10-7(11)5-1-6(8(12)13)17-9(16-5)4(2-14)3-15-17/h3,5-8,16H,1H2
InChIKeyDCJPMFYUDGOUJT-UHFFFAOYSA-N
MW248.18 g/mol
LogP2.01
Rot. Bonds2

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

5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 4773457) has the molecular formula C9H8F4N4 and a molecular weight of 248.18 g/mol. Its IUPAC name is 5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID4773457
Molecular FormulaC9H8F4N4
Molecular Weight248.18 g/mol
Exact Mass248.07
IUPAC Name5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c1NC(C(F)F)CC2C(F)F
InChIInChI=1S/C9H8F4N4/c10-7(11)5-1-6(8(12)13)17-9(16-5)4(2-14)3-15-17/h3,5-8,16H,1H2
InChIKeyDCJPMFYUDGOUJT-UHFFFAOYSA-N
XLogP2.01
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 4773457) is 5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2c1NC(C(F)F)CC2C(F)F.
What is the InChIKey of 5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is DCJPMFYUDGOUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N4/c10-7(11)5-1-6(8(12)13)17-9(16-5)4(2-14)3-15-17/h3,5-8,16H,1H2.
What are the key properties of 5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 248.18 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 4773457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).