ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine

C28H37N5 — CID 163269415

IUPACethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine
SMILESC.CC.Cc1ccc(-c2cc(N3CCN(C)CC3)n3nc(C)c(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C25H27N5.C2H6.CH4/c1-18-9-11-20(12-10-18)22-17-23(29-15-13-28(3)14-16-29)30-25(26-22)24(19(2)27-30)21-7-5-4-6-8-21;1-2;/h4-12,17H,13-16H2,1-3H3;1-2H3;1H4
InChIKeyOEUUXXMFEHCKIT-UHFFFAOYSA-N
MW443.64 g/mol
LogP6.09
Rot. Bonds3

About ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine

ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 163269415) has the molecular formula C28H37N5 and a molecular weight of 443.64 g/mol. Its IUPAC name is ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Nameethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine
PubChem CID163269415
Molecular FormulaC28H37N5
Molecular Weight443.64 g/mol
Exact Mass443.30
IUPAC Nameethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine
SMILESC.CC.Cc1ccc(-c2cc(N3CCN(C)CC3)n3nc(C)c(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C25H27N5.C2H6.CH4/c1-18-9-11-20(12-10-18)22-17-23(29-15-13-28(3)14-16-29)30-25(26-22)24(19(2)27-30)21-7-5-4-6-8-21;1-2;/h4-12,17H,13-16H2,1-3H3;1-2H3;1H4
InChIKeyOEUUXXMFEHCKIT-UHFFFAOYSA-N
XLogP6.09
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine
CID 7596250
4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 8741337
2-methyl-7-(4-methylpiperazin-1-yl)-5-phenylpyrazolo[1,5-a]pyrimidine
CID 170092679
3-(4-methoxyphenyl)-2,5-dimethyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 16668295
3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine
CID 4969997
7-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 20861586
3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 3802120
7-(3,5-dimethylpiperidin-1-yl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 3790883
N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide
CID 171725784
1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone
CID 165399039
7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 3785760
2-methyl-3,5-diphenyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 17172566

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine (CID 163269415) is ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine is C.CC.Cc1ccc(-c2cc(N3CCN(C)CC3)n3nc(C)c(-c4ccccc4)c3n2)cc1.
What is the InChIKey of ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is OEUUXXMFEHCKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5.C2H6.CH4/c1-18-9-11-20(12-10-18)22-17-23(29-15-13-28(3)14-16-29)30-25(26-22)24(19(2)27-30)21-7-5-4-6-8-21;1-2;/h4-12,17H,13-16H2,1-3H3;1-2H3;1H4.
What are the key properties of ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine?
ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 443.64 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 163269415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).