7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine

C18H21N3 — CID 752857

IUPAC7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(C)(C)C)n2nc(C)c(-c3ccccc3)c2n1
InChIInChI=1S/C18H21N3/c1-12-11-15(18(3,4)5)21-17(19-12)16(13(2)20-21)14-9-7-6-8-10-14/h6-11H,1-5H3
InChIKeyBCTGLCXTSFNYSS-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.31
Rot. Bonds1

About 7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine

7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 752857) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
PubChem CID752857
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(C)(C)C)n2nc(C)c(-c3ccccc3)c2n1
InChIInChI=1S/C18H21N3/c1-12-11-15(18(3,4)5)21-17(19-12)16(13(2)20-21)14-9-7-6-8-10-14/h6-11H,1-5H3
InChIKeyBCTGLCXTSFNYSS-UHFFFAOYSA-N
XLogP4.31
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine (CID 752857) is 7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine is Cc1cc(C(C)(C)C)n2nc(C)c(-c3ccccc3)c2n1.
What is the InChIKey of 7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is BCTGLCXTSFNYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-12-11-15(18(3,4)5)21-17(19-12)16(13(2)20-21)14-9-7-6-8-10-14/h6-11H,1-5H3.
What are the key properties of 7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine?
7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 279.39 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 752857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).