3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine

C26H28ClN5 — CID 4144184

IUPAC3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(N2CCN(c3cc(C)nc4c(-c5ccc(Cl)cc5)c(C)nn34)CC2C)cc1
InChIInChI=1S/C26H28ClN5/c1-17-5-11-23(12-6-17)31-14-13-30(16-19(31)3)24-15-18(2)28-26-25(20(4)29-32(24)26)21-7-9-22(27)10-8-21/h5-12,15,19H,13-14,16H2,1-4H3
InChIKeyJIVCNVJAFGTIEH-UHFFFAOYSA-N
MW446.00 g/mol
LogP5.69
Rot. Bonds3

About 3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine

3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 4144184) has the molecular formula C26H28ClN5 and a molecular weight of 446.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID4144184
Molecular FormulaC26H28ClN5
Molecular Weight446.00 g/mol
Exact Mass445.20
IUPAC Name3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(N2CCN(c3cc(C)nc4c(-c5ccc(Cl)cc5)c(C)nn34)CC2C)cc1
InChIInChI=1S/C26H28ClN5/c1-17-5-11-23(12-6-17)31-14-13-30(16-19(31)3)24-15-18(2)28-26-25(20(4)29-32(24)26)21-7-9-22(27)10-8-21/h5-12,15,19H,13-14,16H2,1-4H3
InChIKeyJIVCNVJAFGTIEH-UHFFFAOYSA-N
XLogP5.69
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.00
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine (CID 4144184) is 3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine is Cc1ccc(N2CCN(c3cc(C)nc4c(-c5ccc(Cl)cc5)c(C)nn34)CC2C)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is JIVCNVJAFGTIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5/c1-17-5-11-23(12-6-17)31-14-13-30(16-19(31)3)24-15-18(2)28-26-25(20(4)29-32(24)26)21-7-9-22(27)10-8-21/h5-12,15,19H,13-14,16H2,1-4H3.
What are the key properties of 3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine?
3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 446.00 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2,5-dimethyl-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4144184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).