3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine

C30H31N5O — CID 46299075

IUPAC3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2nc(-c3ccccc3)c(C)c2n1
InChIInChI=1S/C30H31N5O/c1-22-21-28(35-30(31-22)23(2)29(32-35)25-10-4-3-5-11-25)34-17-15-33(16-18-34)19-20-36-27-14-8-12-24-9-6-7-13-26(24)27/h3-14,21H,15-20H2,1-2H3
InChIKeyQJNVOGGIBHDVLE-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.37
Rot. Bonds6

About 3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine

3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 46299075) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is 3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine
PubChem CID46299075
Molecular FormulaC30H31N5O
Molecular Weight477.61 g/mol
Exact Mass477.25
IUPAC Name3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2nc(-c3ccccc3)c(C)c2n1
InChIInChI=1S/C30H31N5O/c1-22-21-28(35-30(31-22)23(2)29(32-35)25-10-4-3-5-11-25)34-17-15-33(16-18-34)19-20-36-27-14-8-12-24-9-6-7-13-26(24)27/h3-14,21H,15-20H2,1-2H3
InChIKeyQJNVOGGIBHDVLE-UHFFFAOYSA-N
XLogP5.37
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine (CID 46299075) is 3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine is Cc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2nc(-c3ccccc3)c(C)c2n1.
What is the InChIKey of 3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is QJNVOGGIBHDVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O/c1-22-21-28(35-30(31-22)23(2)29(32-35)25-10-4-3-5-11-25)34-17-15-33(16-18-34)19-20-36-27-14-8-12-24-9-6-7-13-26(24)27/h3-14,21H,15-20H2,1-2H3.
What are the key properties of 3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine?
3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 477.61 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-7-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]-2-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46299075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).