5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C15H13ClN6O — CID 167855187

IUPAC5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(NCc1cc(=O)n2[nH]cc(C#N)c2n1)c1ccc(Cl)nc1
InChIInChI=1S/C15H13ClN6O/c1-9(10-2-3-13(16)19-6-10)18-8-12-4-14(23)22-15(21-12)11(5-17)7-20-22/h2-4,6-7,9,18,20H,8H2,1H3
InChIKeyFERQNCZCIBKJRT-UHFFFAOYSA-N
MW328.76 g/mol
LogP1.79
Rot. Bonds4

About 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 167855187) has the molecular formula C15H13ClN6O and a molecular weight of 328.76 g/mol. Its IUPAC name is 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID167855187
Molecular FormulaC15H13ClN6O
Molecular Weight328.76 g/mol
Exact Mass328.08
IUPAC Name5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(NCc1cc(=O)n2[nH]cc(C#N)c2n1)c1ccc(Cl)nc1
InChIInChI=1S/C15H13ClN6O/c1-9(10-2-3-13(16)19-6-10)18-8-12-4-14(23)22-15(21-12)11(5-17)7-20-22/h2-4,6-7,9,18,20H,8H2,1H3
InChIKeyFERQNCZCIBKJRT-UHFFFAOYSA-N
XLogP1.79
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 167855187) is 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(NCc1cc(=O)n2[nH]cc(C#N)c2n1)c1ccc(Cl)nc1.
What is the InChIKey of 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is FERQNCZCIBKJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O/c1-9(10-2-3-13(16)19-6-10)18-8-12-4-14(23)22-15(21-12)11(5-17)7-20-22/h2-4,6-7,9,18,20H,8H2,1H3.
What are the key properties of 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 328.76 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 167855187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).