7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine

C26H30N5+ — CID 2045013

IUPAC7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C[NH+]2CCN(c3cc(C)nc4c(-c5ccccc5)cnn34)CC2)c(C)c1
InChIInChI=1S/C26H29N5/c1-19-9-10-23(20(2)15-19)18-29-11-13-30(14-12-29)25-16-21(3)28-26-24(17-27-31(25)26)22-7-5-4-6-8-22/h4-10,15-17H,11-14,18H2,1-3H3/p+1
InChIKeyVMXZRPMIZIGXQX-UHFFFAOYSA-O
MW412.56 g/mol
LogP3.23
Rot. Bonds4

About 7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine

7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 2045013) has the molecular formula C26H30N5+ and a molecular weight of 412.56 g/mol. Its IUPAC name is 7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
PubChem CID2045013
Molecular FormulaC26H30N5+
Molecular Weight412.56 g/mol
Exact Mass412.25
IUPAC Name7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C[NH+]2CCN(c3cc(C)nc4c(-c5ccccc5)cnn34)CC2)c(C)c1
InChIInChI=1S/C26H29N5/c1-19-9-10-23(20(2)15-19)18-29-11-13-30(14-12-29)25-16-21(3)28-26-24(17-27-31(25)26)22-7-5-4-6-8-22/h4-10,15-17H,11-14,18H2,1-3H3/p+1
InChIKeyVMXZRPMIZIGXQX-UHFFFAOYSA-O
XLogP3.23
TPSA37.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

7-(4-benzylpiperazin-1-yl)-5-methyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 8741379
7-(4-ethylpiperazin-1-yl)-5-methyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 4903337
7-(4-benzylpiperidin-1-yl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 3615753
2-[4-(3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol
CID 7599856
3-(4-fluorophenyl)-5-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 46299149
7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 8741386
7-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
CID 46299153
7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 7633677
7-(4-benzylpiperazin-1-yl)-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 4974789
7-(benzimidazol-1-yl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 3817354
7-(4-cyclohexylpiperazin-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
CID 46299129
7-(4-fluorophenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 42640807

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine (CID 2045013) is 7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine is Cc1ccc(C[NH+]2CCN(c3cc(C)nc4c(-c5ccccc5)cnn34)CC2)c(C)c1.
What is the InChIKey of 7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is VMXZRPMIZIGXQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N5/c1-19-9-10-23(20(2)15-19)18-29-11-13-30(14-12-29)25-16-21(3)28-26-24(17-27-31(25)26)22-7-5-4-6-8-22/h4-10,15-17H,11-14,18H2,1-3H3/p+1.
What are the key properties of 7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine?
7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 412.56 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2045013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).