N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide

C21H21N5O2 — CID 87173811

IUPACN-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)N(c1cccc(-c2ccnc3c(C#N)cnn23)c1)C(C)(C)C
InChIInChI=1S/C21H21N5O2/c1-14(27)10-19(28)25(21(2,3)4)17-7-5-6-15(11-17)18-8-9-23-20-16(12-22)13-24-26(18)20/h5-9,11,13H,10H2,1-4H3
InChIKeyMYGCJILSWMCQBS-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.38
Rot. Bonds4

About N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide

N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide (PubChem CID 87173811) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide
PubChem CID87173811
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)N(c1cccc(-c2ccnc3c(C#N)cnn23)c1)C(C)(C)C
InChIInChI=1S/C21H21N5O2/c1-14(27)10-19(28)25(21(2,3)4)17-7-5-6-15(11-17)18-8-9-23-20-16(12-22)13-24-26(18)20/h5-9,11,13H,10H2,1-4H3
InChIKeyMYGCJILSWMCQBS-UHFFFAOYSA-N
XLogP3.38
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide?
The IUPAC name of N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide (CID 87173811) is N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide.
What is the SMILES notation for N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide?
The canonical SMILES for N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide is CC(=O)CC(=O)N(c1cccc(-c2ccnc3c(C#N)cnn23)c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide?
The InChIKey is MYGCJILSWMCQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14(27)10-19(28)25(21(2,3)4)17-7-5-6-15(11-17)18-8-9-23-20-16(12-22)13-24-26(18)20/h5-9,11,13H,10H2,1-4H3.
What are the key properties of N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide?
N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide has a molecular weight of 375.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-oxobutanamide is sourced from PubChem (CID 87173811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).