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

C17H14N6O — CID 167852685

IUPAC5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(NCc1cc(=O)n2[nH]cc(C#N)c2n1)c1cccc(C#N)c1
InChIInChI=1S/C17H14N6O/c1-11(13-4-2-3-12(5-13)7-18)20-10-15-6-16(24)23-17(22-15)14(8-19)9-21-23/h2-6,9,11,20-21H,10H2,1H3
InChIKeyBWMHTKVQBIBWAD-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.62
Rot. Bonds4

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

5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 167852685) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is 5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID167852685
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(NCc1cc(=O)n2[nH]cc(C#N)c2n1)c1cccc(C#N)c1
InChIInChI=1S/C17H14N6O/c1-11(13-4-2-3-12(5-13)7-18)20-10-15-6-16(24)23-17(22-15)14(8-19)9-21-23/h2-6,9,11,20-21H,10H2,1H3
InChIKeyBWMHTKVQBIBWAD-UHFFFAOYSA-N
XLogP1.62
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 167852685) is 5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(NCc1cc(=O)n2[nH]cc(C#N)c2n1)c1cccc(C#N)c1.
What is the InChIKey of 5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is BWMHTKVQBIBWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O/c1-11(13-4-2-3-12(5-13)7-18)20-10-15-6-16(24)23-17(22-15)14(8-19)9-21-23/h2-6,9,11,20-21H,10H2,1H3.
What are the key properties of 5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 318.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 167852685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).