7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine

C27H30ClN5 — CID 4972048

IUPAC7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1cc(N2CCN(Cc3ccccc3)CC2)n2ncc(-c3ccccc3Cl)c2n1
InChIInChI=1S/C27H30ClN5/c1-27(2,3)24-17-25(32-15-13-31(14-16-32)19-20-9-5-4-6-10-20)33-26(30-24)22(18-29-33)21-11-7-8-12-23(21)28/h4-12,17-18H,13-16,19H2,1-3H3
InChIKeyFKVNUZNPARFHEB-UHFFFAOYSA-N
MW460.03 g/mol
LogP5.67
Rot. Bonds4

About 7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine

7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 4972048) has the molecular formula C27H30ClN5 and a molecular weight of 460.03 g/mol. Its IUPAC name is 7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID4972048
Molecular FormulaC27H30ClN5
Molecular Weight460.03 g/mol
Exact Mass459.22
IUPAC Name7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1cc(N2CCN(Cc3ccccc3)CC2)n2ncc(-c3ccccc3Cl)c2n1
InChIInChI=1S/C27H30ClN5/c1-27(2,3)24-17-25(32-15-13-31(14-16-32)19-20-9-5-4-6-10-20)33-26(30-24)22(18-29-33)21-11-7-8-12-23(21)28/h4-12,17-18H,13-16,19H2,1-3H3
InChIKeyFKVNUZNPARFHEB-UHFFFAOYSA-N
XLogP5.67
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.03
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine
CID 4894193
7-(4-benzylpiperazin-1-yl)-5-methyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 8741379
7-(4-benzylpiperazin-1-yl)-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 4974789
5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 4970854
ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate
CID 4970032
7-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
CID 46299153
7-chloro-3-(2-chlorophenyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 82274740
3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 20895270
7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 20895239
2-(4-benzylpiperazin-1-yl)-4,6-dichloro-1,3,5-triazine
CID 60726999
5-tert-butyl-3-(2-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 4971379
7-(4-ethylpiperazin-1-yl)-5-methyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 4903337

Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine (CID 4972048) is 7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine is CC(C)(C)c1cc(N2CCN(Cc3ccccc3)CC2)n2ncc(-c3ccccc3Cl)c2n1.
What is the InChIKey of 7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is FKVNUZNPARFHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5/c1-27(2,3)24-17-25(32-15-13-31(14-16-32)19-20-9-5-4-6-10-20)33-26(30-24)22(18-29-33)21-11-7-8-12-23(21)28/h4-12,17-18H,13-16,19H2,1-3H3.
What are the key properties of 7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine?
7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 460.03 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4972048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).