[(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C24H36N4O2 — CID 129141098

IUPAC[(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCCC1(CC)C[C@@H](O)CN1C(=O)C1=C2N[C@@H](c3ccccc3)CC(C)(C)N2NC1C
InChIInChI=1S/C24H36N4O2/c1-6-24(7-2)13-18(29)15-27(24)22(30)20-16(3)26-28-21(20)25-19(14-23(28,4)5)17-11-9-8-10-12-17/h8-12,16,18-19,25-26,29H,6-7,13-15H2,1-5H3/t16?,18-,19-/m1/s1
InChIKeyXLNYKWQFWBUFPU-VOBHOPKGSA-N
MW412.58 g/mol
LogP3.07
Rot. Bonds4

About [(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 129141098) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is [(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID129141098
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name[(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCCC1(CC)C[C@@H](O)CN1C(=O)C1=C2N[C@@H](c3ccccc3)CC(C)(C)N2NC1C
InChIInChI=1S/C24H36N4O2/c1-6-24(7-2)13-18(29)15-27(24)22(30)20-16(3)26-28-21(20)25-19(14-23(28,4)5)17-11-9-8-10-12-17/h8-12,16,18-19,25-26,29H,6-7,13-15H2,1-5H3/t16?,18-,19-/m1/s1
InChIKeyXLNYKWQFWBUFPU-VOBHOPKGSA-N
XLogP3.07
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 129141098) is [(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone is CCC1(CC)C[C@@H](O)CN1C(=O)C1=C2N[C@@H](c3ccccc3)CC(C)(C)N2NC1C.
What is the InChIKey of [(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is XLNYKWQFWBUFPU-VOBHOPKGSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-6-24(7-2)13-18(29)15-27(24)22(30)20-16(3)26-28-21(20)25-19(14-23(28,4)5)17-11-9-8-10-12-17/h8-12,16,18-19,25-26,29H,6-7,13-15H2,1-5H3/t16?,18-,19-/m1/s1.
What are the key properties of [(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 412.58 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2,2-diethyl-4-hydroxypyrrolidin-1-yl]-[(5R)-2,7,7-trimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 129141098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).