7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C16H12F3N5O — CID 90454582

IUPAC7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2ccc(C(F)(F)F)nc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C16H12F3N5O/c1-8(2)12-13(9-3-4-11(21-6-9)16(17,18)19)23-14-10(5-20)7-22-24(14)15(12)25/h3-4,6-8,22H,1-2H3
InChIKeyAHVAHZUYWLLQKJ-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.10
Rot. Bonds2

About 7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454582) has the molecular formula C16H12F3N5O and a molecular weight of 347.30 g/mol. Its IUPAC name is 7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454582
Molecular FormulaC16H12F3N5O
Molecular Weight347.30 g/mol
Exact Mass347.10
IUPAC Name7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2ccc(C(F)(F)F)nc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C16H12F3N5O/c1-8(2)12-13(9-3-4-11(21-6-9)16(17,18)19)23-14-10(5-20)7-22-24(14)15(12)25/h3-4,6-8,22H,1-2H3
InChIKeyAHVAHZUYWLLQKJ-UHFFFAOYSA-N
XLogP3.10
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454582) is 7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2ccc(C(F)(F)F)nc2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is AHVAHZUYWLLQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O/c1-8(2)12-13(9-3-4-11(21-6-9)16(17,18)19)23-14-10(5-20)7-22-24(14)15(12)25/h3-4,6-8,22H,1-2H3.
What are the key properties of 7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 347.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).