5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine

C27H31N3O — CID 11165871

IUPAC5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(-c3ccccc3)nn3c(C(C)(C)C)cc(C(C)(C)C)nc23)cc1
InChIInChI=1S/C27H31N3O/c1-26(2,3)21-17-22(27(4,5)6)30-25(28-21)23(18-13-15-20(31-7)16-14-18)24(29-30)19-11-9-8-10-12-19/h8-17H,1-7H3
InChIKeyGUPMEBOFSAMVOD-UHFFFAOYSA-N
MW413.57 g/mol
LogP6.67
Rot. Bonds3

About 5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine

5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 11165871) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine
PubChem CID11165871
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(-c3ccccc3)nn3c(C(C)(C)C)cc(C(C)(C)C)nc23)cc1
InChIInChI=1S/C27H31N3O/c1-26(2,3)21-17-22(27(4,5)6)30-25(28-21)23(18-13-15-20(31-7)16-14-18)24(29-30)19-11-9-8-10-12-19/h8-17H,1-7H3
InChIKeyGUPMEBOFSAMVOD-UHFFFAOYSA-N
XLogP6.67
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidine;ethane
CID 142295561
4-[2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 11201035
3-(3-methoxyphenyl)-2-(4-methoxyphenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 11488572
2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-5,6,7-trimethylpyrazolo[1,5-a]pyrimidine
CID 11222555
3-(3-methoxyphenyl)-2-(4-methoxyphenyl)-5,7-di(propan-2-yl)pyrazolo[1,5-a]pyrimidine
CID 11373375
1-(4-methoxyphenyl)-3,5-bis(4-methylphenyl)-4-phenylpyrazole
CID 56589754
7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 134347336
3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine
CID 134307648
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole
CID 118710918
3-(4-methoxyphenyl)-1-methyl-5-phenyl-4-[4-(trifluoromethyl)phenyl]pyrazole
CID 132940971
5-chloro-7-methoxy-6-(4-methoxyphenyl)-3-phenyl-2-pyridin-2-ylpyrazolo[1,5-a]pyrimidine;ethane
CID 142295566

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine (CID 11165871) is 5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine is COc1ccc(-c2c(-c3ccccc3)nn3c(C(C)(C)C)cc(C(C)(C)C)nc23)cc1.
What is the InChIKey of 5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is GUPMEBOFSAMVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-26(2,3)21-17-22(27(4,5)6)30-25(28-21)23(18-13-15-20(31-7)16-14-18)24(29-30)19-11-9-8-10-12-19/h8-17H,1-7H3.
What are the key properties of 5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 413.57 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 11165871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).