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

C30H35N5O3 — CID 46079997

IUPAC[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccc(OC)c3)nc3cc(C(C)(C)C)nn23)CC1
InChIInChI=1S/C30H35N5O3/c1-6-38-26-13-8-7-12-24(26)33-14-16-34(17-15-33)29(36)25-19-23(21-10-9-11-22(18-21)37-5)31-28-20-27(30(2,3)4)32-35(25)28/h7-13,18-20H,6,14-17H2,1-5H3
InChIKeySCQVRVOVKRYKHQ-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.06
Rot. Bonds6

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

[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 46079997) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is [2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
PubChem CID46079997
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccc(OC)c3)nc3cc(C(C)(C)C)nn23)CC1
InChIInChI=1S/C30H35N5O3/c1-6-38-26-13-8-7-12-24(26)33-14-16-34(17-15-33)29(36)25-19-23(21-10-9-11-22(18-21)37-5)31-28-20-27(30(2,3)4)32-35(25)28/h7-13,18-20H,6,14-17H2,1-5H3
InChIKeySCQVRVOVKRYKHQ-UHFFFAOYSA-N
XLogP5.06
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 46079805
(4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone
CID 46079983
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 46856952
[3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4046397
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]methanone
CID 42877550
2-tert-butyl-5-(3-methoxyphenyl)-N-pentylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46080003
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 3651185
[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42877209
N-benzyl-2-tert-butyl-N-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46079990
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 3959522
[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 46170321
[2-(3-methoxyphenyl)-6-methylquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4244399

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 46079997) is [2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccc(OC)c3)nc3cc(C(C)(C)C)nn23)CC1.
What is the InChIKey of [2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is SCQVRVOVKRYKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-6-38-26-13-8-7-12-24(26)33-14-16-34(17-15-33)29(36)25-19-23(21-10-9-11-22(18-21)37-5)31-28-20-27(30(2,3)4)32-35(25)28/h7-13,18-20H,6,14-17H2,1-5H3.
What are the key properties of [2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 513.64 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46079997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).