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

C20H23N5O — CID 167860689

IUPAC5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(NCc1cc(=O)n2[nH]cc(C#N)c2n1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23N5O/c1-13(14-5-7-16(8-6-14)20(2,3)4)22-12-17-9-18(26)25-19(24-17)15(10-21)11-23-25/h5-9,11,13,22-23H,12H2,1-4H3
InChIKeyNYAVBARUWSWVAC-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.04
Rot. Bonds4

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

5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 167860689) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID167860689
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(NCc1cc(=O)n2[nH]cc(C#N)c2n1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23N5O/c1-13(14-5-7-16(8-6-14)20(2,3)4)22-12-17-9-18(26)25-19(24-17)15(10-21)11-23-25/h5-9,11,13,22-23H,12H2,1-4H3
InChIKeyNYAVBARUWSWVAC-UHFFFAOYSA-N
XLogP3.04
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167914588
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-[[(1-cyclopentyl-2-hydroxyethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167908806
(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate
CID 167743320
7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 46479419
5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 46479460
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
ethyl 5-[[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 167829818
5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 46479318
5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167880862

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 167860689) is 5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(NCc1cc(=O)n2[nH]cc(C#N)c2n1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is NYAVBARUWSWVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-13(14-5-7-16(8-6-14)20(2,3)4)22-12-17-9-18(26)25-19(24-17)15(10-21)11-23-25/h5-9,11,13,22-23H,12H2,1-4H3.
What are the key properties of 5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 349.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 167860689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).