ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol

C41H39N15O4 — CID 158213221

IUPACethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol
SMILESCCOC(=O)c1cc(NCc2cccnc2)n2nccc2n1.O=Cc1cc(NCc2cccnc2)n2nccc2n1.OCc1cc(NCc2cccnc2)n2nccc2n1
InChIInChI=1S/C15H15N5O2.C13H13N5O.C13H11N5O/c1-2-22-15(21)12-8-14(20-13(19-12)5-7-18-20)17-10-11-4-3-6-16-9-11;2*19-9-11-6-13(18-12(17-11)3-5-16-18)15-8-10-2-1-4-14-7-10/h3-9,17H,2,10H2,1H3;1-7,15,19H,8-9H2;1-7,9,15H,8H2
InChIKeyGCIDLMJDRGIFKK-UHFFFAOYSA-N
MW805.86 g/mol
LogP4.69
Rot. Bonds13

About ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol

ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol (PubChem CID 158213221) has the molecular formula C41H39N15O4 and a molecular weight of 805.86 g/mol. Its IUPAC name is ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol.

Molecular Properties

Compound Nameethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol
PubChem CID158213221
Molecular FormulaC41H39N15O4
Molecular Weight805.86 g/mol
Exact Mass805.33
IUPAC Nameethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol
SMILESCCOC(=O)c1cc(NCc2cccnc2)n2nccc2n1.O=Cc1cc(NCc2cccnc2)n2nccc2n1.OCc1cc(NCc2cccnc2)n2nccc2n1
InChIInChI=1S/C15H15N5O2.C13H13N5O.C13H11N5O/c1-2-22-15(21)12-8-14(20-13(19-12)5-7-18-20)17-10-11-4-3-6-16-9-11;2*19-9-11-6-13(18-12(17-11)3-5-16-18)15-8-10-2-1-4-14-7-10/h3-9,17H,2,10H2,1H3;1-7,15,19H,8-9H2;1-7,9,15H,8H2
InChIKeyGCIDLMJDRGIFKK-UHFFFAOYSA-N
XLogP4.69
TPSA228.93 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.86
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol with MolForge

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Related Compounds

lithium;ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate;methanol;4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid;4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-pyridin-4-yl-1H-pyrazole-5-carboxamide;pyridin-4-amine;hydroxide
CID 159019766
lithium;alumane;ethyl (7S)-7,8-dimethyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate;hydride;(7S)-4-(hydroxymethyl)-7,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;oxolane
CID 160041951
Ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 21067291
Methyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 21067351
Ethyl 3-(methylidene-lambda3-bromanyl)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 143441571
Ethyl 1-(2-fluoro-4-pyridinyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;morpholine
CID 157149370
2-amino-N-(3-morpholin-4-ylpropyl)-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;2-amino-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;2-amino-3-pyridin-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethyl 2-amino-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 157161071
[2-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methanol;ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
CID 157530281
Ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-(4-methoxypiperidin-1-yl)-3-propan-2-yl-1-(2-pyrrolidin-1-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylate;pyrrolidine
CID 157781547
3-[4-(4,5-dihydro-1H-imidazol-2-yl)-5-ethylpyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;ethane-1,2-diamine;ethyl 5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 157879494
2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol
CID 158442570
Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol
CID 158568738

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol?
The IUPAC name of ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol (CID 158213221) is ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol.
What is the SMILES notation for ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol?
The canonical SMILES for ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol is CCOC(=O)c1cc(NCc2cccnc2)n2nccc2n1.O=Cc1cc(NCc2cccnc2)n2nccc2n1.OCc1cc(NCc2cccnc2)n2nccc2n1.
What is the InChIKey of ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol?
The InChIKey is GCIDLMJDRGIFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2.C13H13N5O.C13H11N5O/c1-2-22-15(21)12-8-14(20-13(19-12)5-7-18-20)17-10-11-4-3-6-16-9-11;2*19-9-11-6-13(18-12(17-11)3-5-16-18)15-8-10-2-1-4-14-7-10/h3-9,17H,2,10H2,1H3;1-7,15,19H,8-9H2;1-7,9,15H,8H2.
What are the key properties of ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol?
ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol has a molecular weight of 805.86 g/mol, XLogP of 4.69, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate;7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol is sourced from PubChem (CID 158213221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).