[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C22H26N4O2 — CID 42877209

IUPAC[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCC3)nc3cc(C(C)(C)C)nn23)c1
InChIInChI=1S/C22H26N4O2/c1-22(2,3)19-14-20-23-17(21(27)25-10-5-6-11-25)13-18(26(20)24-19)15-8-7-9-16(12-15)28-4/h7-9,12-14H,5-6,10-11H2,1-4H3
InChIKeyLMBCAPVEGHEJLW-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.94
Rot. Bonds3

About [2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42877209) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID42877209
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCC3)nc3cc(C(C)(C)C)nn23)c1
InChIInChI=1S/C22H26N4O2/c1-22(2,3)19-14-20-23-17(21(27)25-10-5-6-11-25)13-18(26(20)24-19)15-8-7-9-16(12-15)28-4/h7-9,12-14H,5-6,10-11H2,1-4H3
InChIKeyLMBCAPVEGHEJLW-UHFFFAOYSA-N
XLogP3.94
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 46170321
3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46079563
N-(1-benzylpiperidin-4-yl)-2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 46079558
ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93008972
(4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone
CID 46079983
[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 110336353
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 22427421
2-(4-chlorophenyl)-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 46079483
[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 42877309
[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 46079997
ethyl 1-[2-tert-butyl-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-4-carboxylate
CID 42877225
[2-tert-butyl-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46079513

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 42877209) is [2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is COc1cccc(-c2cc(C(=O)N3CCCC3)nc3cc(C(C)(C)C)nn23)c1.
What is the InChIKey of [2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LMBCAPVEGHEJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-22(2,3)19-14-20-23-17(21(27)25-10-5-6-11-25)13-18(26(20)24-19)15-8-7-9-16(12-15)28-4/h7-9,12-14H,5-6,10-11H2,1-4H3.
What are the key properties of [2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 378.48 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42877209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).