6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

C21H31N5O — CID 126944542

IUPAC6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(Cc3n[nH]c4c3CCC4)CC2)cn1
InChIInChI=1S/C21H31N5O/c1-21(2,3)19-11-20(27)26(14-22-19)12-15-7-9-25(10-8-15)13-18-16-5-4-6-17(16)23-24-18/h11,14-15H,4-10,12-13H2,1-3H3,(H,23,24)
InChIKeyDXKLZBHPRXEOMQ-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.66
Rot. Bonds4

About 6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944542) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944542
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(Cc3n[nH]c4c3CCC4)CC2)cn1
InChIInChI=1S/C21H31N5O/c1-21(2,3)19-11-20(27)26(14-22-19)12-15-7-9-25(10-8-15)13-18-16-5-4-6-17(16)23-24-18/h11,14-15H,4-10,12-13H2,1-3H3,(H,23,24)
InChIKeyDXKLZBHPRXEOMQ-UHFFFAOYSA-N
XLogP2.66
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one with MolForge

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Related Compounds

3-{[1-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943647
3-({1-[(4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943648
3-{[1-({2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943775
3-{[1-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperidin-4-yl]methyl}-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126944066
6-(difluoromethyl)-3-({1-[(4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126944067
6-(difluoromethyl)-3-{[1-({2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126944188
5-Fluoro-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)pyrimidin-4-one
CID 167855554
2-{[1-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-2,3-dihydropyridazin-3-one
CID 171993966
5-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperazin-1-yl]-2-(2,2-difluoroethyl)-2,3-dihydropyridazin-3-one
CID 172881625
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide
CID 46982893
1-isopropyl-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)piperidine-4-carboxamide
CID 50979810
N,1,3-trimethyl-2,6-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide
CID 72867378

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944542) is 6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(Cc3n[nH]c4c3CCC4)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is DXKLZBHPRXEOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-21(2,3)19-11-20(27)26(14-22-19)12-15-7-9-25(10-8-15)13-18-16-5-4-6-17(16)23-24-18/h11,14-15H,4-10,12-13H2,1-3H3,(H,23,24).
What are the key properties of 6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 369.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).