5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H19N5O — CID 167914588

IUPAC5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCc1ccc(C(C)NCc2cc(=O)n3[nH]cc(C#N)c3n2)cc1
InChIInChI=1S/C18H19N5O/c1-3-13-4-6-14(7-5-13)12(2)20-11-16-8-17(24)23-18(22-16)15(9-19)10-21-23/h4-8,10,12,20-21H,3,11H2,1-2H3
InChIKeyIPLCAYFOIQTYBF-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.31
Rot. Bonds5

About 5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 167914588) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID167914588
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCc1ccc(C(C)NCc2cc(=O)n3[nH]cc(C#N)c3n2)cc1
InChIInChI=1S/C18H19N5O/c1-3-13-4-6-14(7-5-13)12(2)20-11-16-8-17(24)23-18(22-16)15(9-19)10-21-23/h4-8,10,12,20-21H,3,11H2,1-2H3
InChIKeyIPLCAYFOIQTYBF-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167860689
5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167855187
5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167852685
5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167820537
5-[[(1-cyclopentyl-2-hydroxyethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167908806
ethyl 5-[[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 167829818
7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 46479419
4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile
CID 54897525
5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 166375769
5-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 55727647
methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate
CID 119137995
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 43078764

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 167914588) is 5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCc1ccc(C(C)NCc2cc(=O)n3[nH]cc(C#N)c3n2)cc1.
What is the InChIKey of 5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is IPLCAYFOIQTYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-3-13-4-6-14(7-5-13)12(2)20-11-16-8-17(24)23-18(22-16)15(9-19)10-21-23/h4-8,10,12,20-21H,3,11H2,1-2H3.
What are the key properties of 5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 167914588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).