ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C19H19N5O5 — CID 155343157

IUPACethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(-c3cccc([N+](=O)[O-])c3)cc(N3CCOCC3)n2n1
InChIInChI=1S/C19H19N5O5/c1-2-29-19(25)16-11-17-20-15(13-4-3-5-14(10-13)24(26)27)12-18(23(17)21-16)22-6-8-28-9-7-22/h3-5,10-12H,2,6-9H2,1H3
InChIKeyPXSMLAWIWZOICX-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.32
Rot. Bonds5

About ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 155343157) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID155343157
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Nameethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(-c3cccc([N+](=O)[O-])c3)cc(N3CCOCC3)n2n1
InChIInChI=1S/C19H19N5O5/c1-2-29-19(25)16-11-17-20-15(13-4-3-5-14(10-13)24(26)27)12-18(23(17)21-16)22-6-8-28-9-7-22/h3-5,10-12H,2,6-9H2,1H3
InChIKeyPXSMLAWIWZOICX-UHFFFAOYSA-N
XLogP2.32
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 155343157) is ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nc(-c3cccc([N+](=O)[O-])c3)cc(N3CCOCC3)n2n1.
What is the InChIKey of ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is PXSMLAWIWZOICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-2-29-19(25)16-11-17-20-15(13-4-3-5-14(10-13)24(26)27)12-18(23(17)21-16)22-6-8-28-9-7-22/h3-5,10-12H,2,6-9H2,1H3.
What are the key properties of ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 155343157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).