tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C20H20FN5O3 — CID 58314259

IUPACtert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(-c2ccnc(F)c2)nc2c(C=O)cnn12)C1CC1
InChIInChI=1S/C20H20FN5O3/c1-20(2,3)29-19(28)25(14-4-5-14)17-9-15(12-6-7-22-16(21)8-12)24-18-13(11-27)10-23-26(17)18/h6-11,14H,4-5H2,1-3H3
InChIKeyGTPCKJREILXRKT-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 58314259) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
PubChem CID58314259
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Nametert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(-c2ccnc(F)c2)nc2c(C=O)cnn12)C1CC1
InChIInChI=1S/C20H20FN5O3/c1-20(2,3)29-19(28)25(14-4-5-14)17-9-15(12-6-7-22-16(21)8-12)24-18-13(11-27)10-23-26(17)18/h6-11,14H,4-5H2,1-3H3
InChIKeyGTPCKJREILXRKT-UHFFFAOYSA-N
XLogP3.65
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 58314259) is tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CC(C)(C)OC(=O)N(c1cc(-c2ccnc(F)c2)nc2c(C=O)cnn12)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The InChIKey is GTPCKJREILXRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-20(2,3)29-19(28)25(14-4-5-14)17-9-15(12-6-7-22-16(21)8-12)24-18-13(11-27)10-23-26(17)18/h6-11,14H,4-5H2,1-3H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 397.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 58314259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).