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

C16H16F2N4 — CID 4773264

IUPAC7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCc1ccc(C2CC(C(F)F)n3ncc(C#N)c3N2)cc1
InChIInChI=1S/C16H16F2N4/c1-2-10-3-5-11(6-4-10)13-7-14(15(17)18)22-16(21-13)12(8-19)9-20-22/h3-6,9,13-15,21H,2,7H2,1H3
InChIKeyGYMVGPYZBBRGNO-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.68
Rot. Bonds3

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

7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 4773264) has the molecular formula C16H16F2N4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID4773264
Molecular FormulaC16H16F2N4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCc1ccc(C2CC(C(F)F)n3ncc(C#N)c3N2)cc1
InChIInChI=1S/C16H16F2N4/c1-2-10-3-5-11(6-4-10)13-7-14(15(17)18)22-16(21-13)12(8-19)9-20-22/h3-6,9,13-15,21H,2,7H2,1H3
InChIKeyGYMVGPYZBBRGNO-UHFFFAOYSA-N
XLogP3.68
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 4773264) is 7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCc1ccc(C2CC(C(F)F)n3ncc(C#N)c3N2)cc1.
What is the InChIKey of 7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is GYMVGPYZBBRGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4/c1-2-10-3-5-11(6-4-10)13-7-14(15(17)18)22-16(21-13)12(8-19)9-20-22/h3-6,9,13-15,21H,2,7H2,1H3.
What are the key properties of 7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 302.33 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 4773264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).