5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C21H16ClN5O — CID 122190030

IUPAC5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c(NCc2ccc(Cl)cc2)[nH]n2c(=O)cc(Cc3ccccc3)nc12
InChIInChI=1S/C21H16ClN5O/c22-16-8-6-15(7-9-16)13-24-20-18(12-23)21-25-17(11-19(28)27(21)26-20)10-14-4-2-1-3-5-14/h1-9,11,24,26H,10,13H2
InChIKeyZFQPUBCFWGWYSG-UHFFFAOYSA-N
MW389.85 g/mol
LogP3.75
Rot. Bonds5

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

5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 122190030) has the molecular formula C21H16ClN5O and a molecular weight of 389.85 g/mol. Its IUPAC name is 5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID122190030
Molecular FormulaC21H16ClN5O
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC Name5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c(NCc2ccc(Cl)cc2)[nH]n2c(=O)cc(Cc3ccccc3)nc12
InChIInChI=1S/C21H16ClN5O/c22-16-8-6-15(7-9-16)13-24-20-18(12-23)21-25-17(11-19(28)27(21)26-20)10-14-4-2-1-3-5-14/h1-9,11,24,26H,10,13H2
InChIKeyZFQPUBCFWGWYSG-UHFFFAOYSA-N
XLogP3.75
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 122190030) is 5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1c(NCc2ccc(Cl)cc2)[nH]n2c(=O)cc(Cc3ccccc3)nc12.
What is the InChIKey of 5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is ZFQPUBCFWGWYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O/c22-16-8-6-15(7-9-16)13-24-20-18(12-23)21-25-17(11-19(28)27(21)26-20)10-14-4-2-1-3-5-14/h1-9,11,24,26H,10,13H2.
What are the key properties of 5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 389.85 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 122190030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).