ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

C26H27N5O — CID 163402618

IUPACethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC.N#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c(C3CCNCC3)ccnc12
InChIInChI=1S/C24H21N5O.C2H6/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;1-2/h1-9,12,15,17,26H,10-11,13-14H2;1-2H3
InChIKeyPOAQSPMPUDKKTI-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.55
Rot. Bonds4

About ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 163402618) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Nameethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID163402618
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Nameethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC.N#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c(C3CCNCC3)ccnc12
InChIInChI=1S/C24H21N5O.C2H6/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;1-2/h1-9,12,15,17,26H,10-11,13-14H2;1-2H3
InChIKeyPOAQSPMPUDKKTI-UHFFFAOYSA-N
XLogP5.55
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 163402618) is ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC.N#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c(C3CCNCC3)ccnc12.
What is the InChIKey of ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is POAQSPMPUDKKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O.C2H6/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;1-2/h1-9,12,15,17,26H,10-11,13-14H2;1-2H3.
What are the key properties of ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 425.54 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 163402618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).