3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C30H32N6O3 — CID 46079563

IUPAC3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(-c2cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)nc3cc(C(C)(C)C)nn23)c1
InChIInChI=1S/C30H32N6O3/c1-30(2,3)26-18-27-31-23(17-25(36(27)33-26)19-8-7-9-21(16-19)39-4)28(37)34-14-12-20(13-15-34)35-24-11-6-5-10-22(24)32-29(35)38/h5-11,16-18,20H,12-15H2,1-4H3,(H,32,38)
InChIKeyARJJQJUMNBJMPF-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.82
Rot. Bonds4

About 3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 46079563) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID46079563
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Name3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(-c2cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)nc3cc(C(C)(C)C)nn23)c1
InChIInChI=1S/C30H32N6O3/c1-30(2,3)26-18-27-31-23(17-25(36(27)33-26)19-8-7-9-21(16-19)39-4)28(37)34-14-12-20(13-15-34)35-24-11-6-5-10-22(24)32-29(35)38/h5-11,16-18,20H,12-15H2,1-4H3,(H,32,38)
InChIKeyARJJQJUMNBJMPF-UHFFFAOYSA-N
XLogP4.82
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42877209
3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46079696
3-[1-[3-(3-methoxyphenyl)-1-phenylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42755443
[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 46170321
3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42665803
formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 171678507
N-(1-benzylpiperidin-4-yl)-2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 46079558
3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42755382
4-methoxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 55431976
N-(2,5-dimethoxyphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 23878679
3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 118215059
3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 46490547

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 46079563) is 3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1cccc(-c2cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)nc3cc(C(C)(C)C)nn23)c1.
What is the InChIKey of 3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is ARJJQJUMNBJMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-30(2,3)26-18-27-31-23(17-25(36(27)33-26)19-8-7-9-21(16-19)39-4)28(37)34-14-12-20(13-15-34)35-24-11-6-5-10-22(24)32-29(35)38/h5-11,16-18,20H,12-15H2,1-4H3,(H,32,38).
What are the key properties of 3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 524.63 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 46079563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).