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

C24H19Cl2N5O — CID 156805533

IUPAC6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c(C2CCN(c3ccc(Cl)cc3)CC2)[nH]n2c(=O)c(-c3ccc(Cl)cc3)cnc12
InChIInChI=1S/C24H19Cl2N5O/c25-17-3-1-15(2-4-17)21-14-28-23-20(13-27)22(29-31(23)24(21)32)16-9-11-30(12-10-16)19-7-5-18(26)6-8-19/h1-8,14,16,29H,9-12H2
InChIKeyHVMAYCFYJIBLJV-UHFFFAOYSA-N
MW464.36 g/mol
LogP5.25
Rot. Bonds3

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

6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 156805533) has the molecular formula C24H19Cl2N5O and a molecular weight of 464.36 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID156805533
Molecular FormulaC24H19Cl2N5O
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Name6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c(C2CCN(c3ccc(Cl)cc3)CC2)[nH]n2c(=O)c(-c3ccc(Cl)cc3)cnc12
InChIInChI=1S/C24H19Cl2N5O/c25-17-3-1-15(2-4-17)21-14-28-23-20(13-27)22(29-31(23)24(21)32)16-9-11-30(12-10-16)19-7-5-18(26)6-8-19/h1-8,14,16,29H,9-12H2
InChIKeyHVMAYCFYJIBLJV-UHFFFAOYSA-N
XLogP5.25
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 156805533) is 6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1c(C2CCN(c3ccc(Cl)cc3)CC2)[nH]n2c(=O)c(-c3ccc(Cl)cc3)cnc12.
What is the InChIKey of 6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is HVMAYCFYJIBLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N5O/c25-17-3-1-15(2-4-17)21-14-28-23-20(13-27)22(29-31(23)24(21)32)16-9-11-30(12-10-16)19-7-5-18(26)6-8-19/h1-8,14,16,29H,9-12H2.
What are the key properties of 6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 464.36 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[1-(4-chlorophenyl)piperidin-4-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 156805533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).