ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

C17H16N4O4 — CID 163637933

IUPACethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)[C@@H](C)c1ccnc2c(-c3ccc([N+](=O)[O-])cc3)cnn12
InChIInChI=1S/C17H16N4O4/c1-3-25-17(22)11(2)15-8-9-18-16-14(10-19-20(15)16)12-4-6-13(7-5-12)21(23)24/h4-11H,3H2,1-2H3/t11-/m0/s1
InChIKeyIBUMNVQNMYBTDP-NSHDSACASA-N
MW340.34 g/mol
LogP2.97
Rot. Bonds5

About ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 163637933) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
PubChem CID163637933
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Nameethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)[C@@H](C)c1ccnc2c(-c3ccc([N+](=O)[O-])cc3)cnn12
InChIInChI=1S/C17H16N4O4/c1-3-25-17(22)11(2)15-8-9-18-16-14(10-19-20(15)16)12-4-6-13(7-5-12)21(23)24/h4-11H,3H2,1-2H3/t11-/m0/s1
InChIKeyIBUMNVQNMYBTDP-NSHDSACASA-N
XLogP2.97
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine
CID 164575701
ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 1490472
ethyl 4-(4-nitrophenyl)triazole-2-carboxylate
CID 134912389
8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135789665
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+)
CID 164575700
ethyl 8-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxylate
CID 76849694
ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate
CID 7665302
6-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 131865111
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
3-(4-aminophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine
CID 126473680

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 163637933) is ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is CCOC(=O)[C@@H](C)c1ccnc2c(-c3ccc([N+](=O)[O-])cc3)cnn12.
What is the InChIKey of ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is IBUMNVQNMYBTDP-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N4O4/c1-3-25-17(22)11(2)15-8-9-18-16-14(10-19-20(15)16)12-4-6-13(7-5-12)21(23)24/h4-11H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 340.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 163637933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).