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

C25H23ClF3N5 — CID 20895239

IUPAC7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C25H23ClF3N5/c1-17-15-21(33-13-11-32(12-14-33)16-18-5-3-2-4-6-18)34-24(30-17)22(23(31-34)25(27,28)29)19-7-9-20(26)10-8-19/h2-10,15H,11-14,16H2,1H3
InChIKeyMVRXCIDNQVCBNO-UHFFFAOYSA-N
MW485.94 g/mol
LogP5.70
Rot. Bonds4

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

7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 20895239) has the molecular formula C25H23ClF3N5 and a molecular weight of 485.94 g/mol. Its IUPAC name is 7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID20895239
Molecular FormulaC25H23ClF3N5
Molecular Weight485.94 g/mol
Exact Mass485.16
IUPAC Name7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C25H23ClF3N5/c1-17-15-21(33-13-11-32(12-14-33)16-18-5-3-2-4-6-18)34-24(30-17)22(23(31-34)25(27,28)29)19-7-9-20(26)10-8-19/h2-10,15H,11-14,16H2,1H3
InChIKeyMVRXCIDNQVCBNO-UHFFFAOYSA-N
XLogP5.70
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 20895239) is 7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is MVRXCIDNQVCBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5/c1-17-15-21(33-13-11-32(12-14-33)16-18-5-3-2-4-6-18)34-24(30-17)22(23(31-34)25(27,28)29)19-7-9-20(26)10-8-19/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 485.94 g/mol, XLogP of 5.70, 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)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 20895239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).