3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile

C19H18FN5O — CID 141175545

IUPAC3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile
SMILESCc1nn2c(OC3CCNCC3)ccnc2c1-c1ccc(C#N)cc1F
InChIInChI=1S/C19H18FN5O/c1-12-18(15-3-2-13(11-21)10-16(15)20)19-23-9-6-17(25(19)24-12)26-14-4-7-22-8-5-14/h2-3,6,9-10,14,22H,4-5,7-8H2,1H3
InChIKeyWDBZCLKOIVQROE-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.85
Rot. Bonds3

About 3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile

3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile (PubChem CID 141175545) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile
PubChem CID141175545
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile
SMILESCc1nn2c(OC3CCNCC3)ccnc2c1-c1ccc(C#N)cc1F
InChIInChI=1S/C19H18FN5O/c1-12-18(15-3-2-13(11-21)10-16(15)20)19-23-9-6-17(25(19)24-12)26-14-4-7-22-8-5-14/h2-3,6,9-10,14,22H,4-5,7-8H2,1H3
InChIKeyWDBZCLKOIVQROE-UHFFFAOYSA-N
XLogP2.85
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile (CID 141175545) is 3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile is Cc1nn2c(OC3CCNCC3)ccnc2c1-c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile?
The InChIKey is WDBZCLKOIVQROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-12-18(15-3-2-13(11-21)10-16(15)20)19-23-9-6-17(25(19)24-12)26-14-4-7-22-8-5-14/h2-3,6,9-10,14,22H,4-5,7-8H2,1H3.
What are the key properties of 3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile?
3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile has a molecular weight of 351.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methyl-7-piperidin-4-yloxypyrazolo[1,5-a]pyrimidin-3-yl)benzonitrile is sourced from PubChem (CID 141175545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).