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

C16H15BrN6O — CID 122190014

IUPAC2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(Br)cn3)c(C#N)c2n1
InChIInChI=1S/C16H15BrN6O/c1-2-3-11-6-14(24)23-16(21-11)13(7-18)15(22-23)20-9-12-5-4-10(17)8-19-12/h4-6,8,20,22H,2-3,9H2,1H3
InChIKeyRTXJACHFNLCOLX-UHFFFAOYSA-N
MW387.24 g/mol
LogP2.62
Rot. Bonds5

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

2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 122190014) has the molecular formula C16H15BrN6O and a molecular weight of 387.24 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID122190014
Molecular FormulaC16H15BrN6O
Molecular Weight387.24 g/mol
Exact Mass386.05
IUPAC Name2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(Br)cn3)c(C#N)c2n1
InChIInChI=1S/C16H15BrN6O/c1-2-3-11-6-14(24)23-16(21-11)13(7-18)15(22-23)20-9-12-5-4-10(17)8-19-12/h4-6,8,20,22H,2-3,9H2,1H3
InChIKeyRTXJACHFNLCOLX-UHFFFAOYSA-N
XLogP2.62
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 122190014) is 2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCCc1cc(=O)n2[nH]c(NCc3ccc(Br)cn3)c(C#N)c2n1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is RTXJACHFNLCOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O/c1-2-3-11-6-14(24)23-16(21-11)13(7-18)15(22-23)20-9-12-5-4-10(17)8-19-12/h4-6,8,20,22H,2-3,9H2,1H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 387.24 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 122190014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).