2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C24H25N5O — CID 137305773

IUPAC2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCNCC1
InChIInChI=1S/C24H25N5O/c25-16-21-23(18-6-8-20(9-7-18)30-19-4-2-1-3-5-19)28-29-22(12-15-27-24(21)29)17-10-13-26-14-11-17/h1-9,17,22,26-27H,10-15H2
InChIKeyXURYHIIZKKEKON-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.57
Rot. Bonds4

About 2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 137305773) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID137305773
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCNCC1
InChIInChI=1S/C24H25N5O/c25-16-21-23(18-6-8-20(9-7-18)30-19-4-2-1-3-5-19)28-29-22(12-15-27-24(21)29)17-10-13-26-14-11-17/h1-9,17,22,26-27H,10-15H2
InChIKeyXURYHIIZKKEKON-UHFFFAOYSA-N
XLogP4.57
TPSA74.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 137305773) is 2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCNCC1.
What is the InChIKey of 2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is XURYHIIZKKEKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c25-16-21-23(18-6-8-20(9-7-18)30-19-4-2-1-3-5-19)28-29-22(12-15-27-24(21)29)17-10-13-26-14-11-17/h1-9,17,22,26-27H,10-15H2.
What are the key properties of 2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 399.50 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 137305773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).