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

C18H19N5O — CID 122190009

IUPAC2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(C)cc3)c(C#N)c2n1
InChIInChI=1S/C18H19N5O/c1-3-4-14-9-16(24)23-18(21-14)15(10-19)17(22-23)20-11-13-7-5-12(2)6-8-13/h5-9,20,22H,3-4,11H2,1-2H3
InChIKeyXNGHWPOIKUCVLL-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.77
Rot. Bonds5

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

2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 122190009) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID122190009
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(C)cc3)c(C#N)c2n1
InChIInChI=1S/C18H19N5O/c1-3-4-14-9-16(24)23-18(21-14)15(10-19)17(22-23)20-11-13-7-5-12(2)6-8-13/h5-9,20,22H,3-4,11H2,1-2H3
InChIKeyXNGHWPOIKUCVLL-UHFFFAOYSA-N
XLogP2.77
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 122190009) is 2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCCc1cc(=O)n2[nH]c(NCc3ccc(C)cc3)c(C#N)c2n1.
What is the InChIKey of 2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is XNGHWPOIKUCVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-3-4-14-9-16(24)23-18(21-14)15(10-19)17(22-23)20-11-13-7-5-12(2)6-8-13/h5-9,20,22H,3-4,11H2,1-2H3.
What are the key properties of 2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 122190009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).