tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate

C19H21N5O5 — CID 90771215

IUPACtert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CC=C(c2cccc([N+](=O)[O-])c2)n2nccc21
InChIInChI=1S/C19H21N5O5/c1-19(2,3)29-18(26)20-12-17(25)22-10-8-15(23-16(22)7-9-21-23)13-5-4-6-14(11-13)24(27)28/h4-9,11H,10,12H2,1-3H3,(H,20,26)
InChIKeyGTTRFKWKZYEPKG-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.55
Rot. Bonds4

About tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate (PubChem CID 90771215) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate
PubChem CID90771215
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Nametert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CC=C(c2cccc([N+](=O)[O-])c2)n2nccc21
InChIInChI=1S/C19H21N5O5/c1-19(2,3)29-18(26)20-12-17(25)22-10-8-15(23-16(22)7-9-21-23)13-5-4-6-14(11-13)24(27)28/h4-9,11H,10,12H2,1-3H3,(H,20,26)
InChIKeyGTTRFKWKZYEPKG-UHFFFAOYSA-N
XLogP2.55
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate (CID 90771215) is tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CC=C(c2cccc([N+](=O)[O-])c2)n2nccc21.
What is the InChIKey of tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate?
The InChIKey is GTTRFKWKZYEPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-19(2,3)29-18(26)20-12-17(25)22-10-8-15(23-16(22)7-9-21-23)13-5-4-6-14(11-13)24(27)28/h4-9,11H,10,12H2,1-3H3,(H,20,26).
What are the key properties of tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate has a molecular weight of 399.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 90771215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).