5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C13H7ClN4O2 — CID 70925625

IUPAC5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c(=O)[nH]n2c(=O)cc(-c3ccc(Cl)cc3)[nH]c12
InChIInChI=1S/C13H7ClN4O2/c14-8-3-1-7(2-4-8)10-5-11(19)18-12(16-10)9(6-15)13(20)17-18/h1-5,16H,(H,17,20)
InChIKeyCJBPGRARCDPWIK-UHFFFAOYSA-N
MW286.68 g/mol
LogP1.51
Rot. Bonds1

About 5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 70925625) has the molecular formula C13H7ClN4O2 and a molecular weight of 286.68 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID70925625
Molecular FormulaC13H7ClN4O2
Molecular Weight286.68 g/mol
Exact Mass286.03
IUPAC Name5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c(=O)[nH]n2c(=O)cc(-c3ccc(Cl)cc3)[nH]c12
InChIInChI=1S/C13H7ClN4O2/c14-8-3-1-7(2-4-8)10-5-11(19)18-12(16-10)9(6-15)13(20)17-18/h1-5,16H,(H,17,20)
InChIKeyCJBPGRARCDPWIK-UHFFFAOYSA-N
XLogP1.51
TPSA93.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 70925625) is 5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1c(=O)[nH]n2c(=O)cc(-c3ccc(Cl)cc3)[nH]c12.
What is the InChIKey of 5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is CJBPGRARCDPWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O2/c14-8-3-1-7(2-4-8)10-5-11(19)18-12(16-10)9(6-15)13(20)17-18/h1-5,16H,(H,17,20).
What are the key properties of 5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 286.68 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 70925625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).