5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine

C26H22BrN3O3 — CID 3723315

IUPAC5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnn3cc(C)c(-c4ccc5c(Br)c(OC)ccc5c4)nc23)cc1OC
InChIInChI=1S/C26H22BrN3O3/c1-15-14-30-26(20(13-28-30)17-6-9-21(31-2)23(12-17)33-4)29-25(15)18-5-8-19-16(11-18)7-10-22(32-3)24(19)27/h5-14H,1-4H3
InChIKeyUTBAEUHTVZJUQN-UHFFFAOYSA-N
MW504.38 g/mol
LogP6.31
Rot. Bonds5

About 5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine

5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 3723315) has the molecular formula C26H22BrN3O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is 5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine
PubChem CID3723315
Molecular FormulaC26H22BrN3O3
Molecular Weight504.38 g/mol
Exact Mass503.08
IUPAC Name5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnn3cc(C)c(-c4ccc5c(Br)c(OC)ccc5c4)nc23)cc1OC
InChIInChI=1S/C26H22BrN3O3/c1-15-14-30-26(20(13-28-30)17-6-9-21(31-2)23(12-17)33-4)29-25(15)18-5-8-19-16(11-18)7-10-22(32-3)24(19)27/h5-14H,1-4H3
InChIKeyUTBAEUHTVZJUQN-UHFFFAOYSA-N
XLogP6.31
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine (CID 3723315) is 5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine is COc1ccc(-c2cnn3cc(C)c(-c4ccc5c(Br)c(OC)ccc5c4)nc23)cc1OC.
What is the InChIKey of 5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine?
The InChIKey is UTBAEUHTVZJUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O3/c1-15-14-30-26(20(13-28-30)17-6-9-21(31-2)23(12-17)33-4)29-25(15)18-5-8-19-16(11-18)7-10-22(32-3)24(19)27/h5-14H,1-4H3.
What are the key properties of 5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine?
5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 504.38 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-6-methoxynaphthalen-2-yl)-3-(3,4-dimethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3723315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).