3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane

C21H22BrN3 — CID 145133519

IUPAC3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane
SMILESCC.Cc1nn2c(-c3ccccc3)cc(C3=CCCC=C3)nc2c1Br
InChIInChI=1S/C19H16BrN3.C2H6/c1-13-18(20)19-21-16(14-8-4-2-5-9-14)12-17(23(19)22-13)15-10-6-3-7-11-15;1-2/h3-4,6-12H,2,5H2,1H3;1-2H3
InChIKeyCFTKJKDVCUWVPE-UHFFFAOYSA-N
MW396.33 g/mol
LogP6.23
Rot. Bonds2

About 3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane

3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane (PubChem CID 145133519) has the molecular formula C21H22BrN3 and a molecular weight of 396.33 g/mol. Its IUPAC name is 3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane.

Molecular Properties

Compound Name3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane
PubChem CID145133519
Molecular FormulaC21H22BrN3
Molecular Weight396.33 g/mol
Exact Mass395.10
IUPAC Name3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane
SMILESCC.Cc1nn2c(-c3ccccc3)cc(C3=CCCC=C3)nc2c1Br
InChIInChI=1S/C19H16BrN3.C2H6/c1-13-18(20)19-21-16(14-8-4-2-5-9-14)12-17(23(19)22-13)15-10-6-3-7-11-15;1-2/h3-4,6-12H,2,5H2,1H3;1-2H3
InChIKeyCFTKJKDVCUWVPE-UHFFFAOYSA-N
XLogP6.23
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.33
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane?
The IUPAC name of 3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane (CID 145133519) is 3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane.
What is the SMILES notation for 3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane?
The canonical SMILES for 3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane is CC.Cc1nn2c(-c3ccccc3)cc(C3=CCCC=C3)nc2c1Br.
What is the InChIKey of 3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane?
The InChIKey is CFTKJKDVCUWVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3.C2H6/c1-13-18(20)19-21-16(14-8-4-2-5-9-14)12-17(23(19)22-13)15-10-6-3-7-11-15;1-2/h3-4,6-12H,2,5H2,1H3;1-2H3.
What are the key properties of 3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane?
3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane has a molecular weight of 396.33 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane is sourced from PubChem (CID 145133519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).