3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine

C24H32N5O2+ — CID 7599051

IUPAC3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESC=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1
InChIInChI=1S/C24H31N5O2/c1-16(2)15-27-9-11-28(12-10-27)22-13-17(3)25-24-23(18(4)26-29(22)24)19-7-8-20(30-5)21(14-19)31-6/h7-8,13-14H,1,9-12,15H2,2-6H3/p+1
InChIKeyNBZWFQZYJNZUTD-UHFFFAOYSA-O
MW422.55 g/mol
LogP2.31
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine

3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 7599051) has the molecular formula C24H32N5O2+ and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID7599051
Molecular FormulaC24H32N5O2+
Molecular Weight422.55 g/mol
Exact Mass422.26
IUPAC Name3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESC=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1
InChIInChI=1S/C24H31N5O2/c1-16(2)15-27-9-11-28(12-10-27)22-13-17(3)25-24-23(18(4)26-29(22)24)19-7-8-20(30-5)21(14-19)31-6/h7-8,13-14H,1,9-12,15H2,2-6H3/p+1
InChIKeyNBZWFQZYJNZUTD-UHFFFAOYSA-O
XLogP2.31
TPSA56.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 7597694
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 142400735
2-[4-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-ium-1-yl]ethanol
CID 7740141
1-[4-[3-(4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 16674762
3-(4-methoxyphenyl)-2,5-dimethyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 16668295
7-(benzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 4911370
ethyl 4-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 4179581
7-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 20861586
8-(3,4-dimethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
CID 90183224
1-[8-(3,4-dimethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone
CID 17067599
3-(4-fluorophenyl)-2,5-dimethyl-7-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 46299110
3-(2-methoxyphenyl)-2,5-dimethyl-7-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine
CID 4871516

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine (CID 7599051) is 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine is C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is NBZWFQZYJNZUTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N5O2/c1-16(2)15-27-9-11-28(12-10-27)22-13-17(3)25-24-23(18(4)26-29(22)24)19-7-8-20(30-5)21(14-19)31-6/h7-8,13-14H,1,9-12,15H2,2-6H3/p+1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine?
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 422.55 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 7599051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).