5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H19FN6O — CID 90454593

IUPAC5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cnn(C3CCC(F)C3)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C18H19FN6O/c1-10(2)15-16(23-17-11(6-20)7-22-25(17)18(15)26)12-8-21-24(9-12)14-4-3-13(19)5-14/h7-10,13-14,22H,3-5H2,1-2H3
InChIKeyPMJPERODBUOSCV-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.94
Rot. Bonds3

About 5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454593) has the molecular formula C18H19FN6O and a molecular weight of 354.39 g/mol. Its IUPAC name is 5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454593
Molecular FormulaC18H19FN6O
Molecular Weight354.39 g/mol
Exact Mass354.16
IUPAC Name5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cnn(C3CCC(F)C3)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C18H19FN6O/c1-10(2)15-16(23-17-11(6-20)7-22-25(17)18(15)26)12-8-21-24(9-12)14-4-3-13(19)5-14/h7-10,13-14,22H,3-5H2,1-2H3
InChIKeyPMJPERODBUOSCV-UHFFFAOYSA-N
XLogP2.94
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454593) is 5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cnn(C3CCC(F)C3)c2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is PMJPERODBUOSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O/c1-10(2)15-16(23-17-11(6-20)7-22-25(17)18(15)26)12-8-21-24(9-12)14-4-3-13(19)5-14/h7-10,13-14,22H,3-5H2,1-2H3.
What are the key properties of 5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 354.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-fluorocyclopentyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).