(4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone

C29H33N5O2 — CID 46079983

IUPAC(4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)n3nc(C(C)(C)C)cc3n2)c1
InChIInChI=1S/C29H33N5O2/c1-29(2,3)26-19-27-30-24(22-11-8-12-23(17-22)36-4)18-25(34(27)31-26)28(35)33-15-13-32(14-16-33)20-21-9-6-5-7-10-21/h5-12,17-19H,13-16,20H2,1-4H3
InChIKeyMZLZVXVVBYIQRV-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.66
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone

(4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone (PubChem CID 46079983) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone
PubChem CID46079983
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name(4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)n3nc(C(C)(C)C)cc3n2)c1
InChIInChI=1S/C29H33N5O2/c1-29(2,3)26-19-27-30-24(22-11-8-12-23(17-22)36-4)18-25(34(27)31-26)28(35)33-15-13-32(14-16-33)20-21-9-6-5-7-10-21/h5-12,17-19H,13-16,20H2,1-4H3
InChIKeyMZLZVXVVBYIQRV-UHFFFAOYSA-N
XLogP4.66
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 46079997
(4-benzylpiperazin-1-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 42755463
N-benzyl-2-tert-butyl-N-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46079990
(4-benzylpiperazin-1-yl)-[5-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]methanone
CID 42877585
N-(1-benzylpiperidin-4-yl)-2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 46079558
2-tert-butyl-5-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46079994
2-tert-butyl-5-(3-methoxyphenyl)-N-pentylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46080003
[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42877209
[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 46170321
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]methanone
CID 42877550
2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877443
N-benzyl-2-tert-butyl-5-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46079932

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone (CID 46079983) is (4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)n3nc(C(C)(C)C)cc3n2)c1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone?
The InChIKey is MZLZVXVVBYIQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-29(2,3)26-19-27-30-24(22-11-8-12-23(17-22)36-4)18-25(34(27)31-26)28(35)33-15-13-32(14-16-33)20-21-9-6-5-7-10-21/h5-12,17-19H,13-16,20H2,1-4H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone?
(4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone has a molecular weight of 483.62 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone is sourced from PubChem (CID 46079983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).