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

C24H36N4O2 — CID 129141404

IUPAC[(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCCC1(CC)C[C@H](OC)CN1C(=O)C1=C2N[C@@H](c3ccccc3)CC(C)(C)N2NC1
InChIInChI=1S/C24H36N4O2/c1-6-24(7-2)13-18(30-5)16-27(24)22(29)19-15-25-28-21(19)26-20(14-23(28,3)4)17-11-9-8-10-12-17/h8-12,18,20,25-26H,6-7,13-16H2,1-5H3/t18-,20+/m0/s1
InChIKeyFVKXNUQYYAQXDA-AZUAARDMSA-N
MW412.58 g/mol
LogP3.34
Rot. Bonds5

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

[(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 129141404) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is [(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID129141404
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name[(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCCC1(CC)C[C@H](OC)CN1C(=O)C1=C2N[C@@H](c3ccccc3)CC(C)(C)N2NC1
InChIInChI=1S/C24H36N4O2/c1-6-24(7-2)13-18(30-5)16-27(24)22(29)19-15-25-28-21(19)26-20(14-23(28,3)4)17-11-9-8-10-12-17/h8-12,18,20,25-26H,6-7,13-16H2,1-5H3/t18-,20+/m0/s1
InChIKeyFVKXNUQYYAQXDA-AZUAARDMSA-N
XLogP3.34
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 129141404) is [(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone is CCC1(CC)C[C@H](OC)CN1C(=O)C1=C2N[C@@H](c3ccccc3)CC(C)(C)N2NC1.
What is the InChIKey of [(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is FVKXNUQYYAQXDA-AZUAARDMSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-6-24(7-2)13-18(30-5)16-27(24)22(29)19-15-25-28-21(19)26-20(14-23(28,3)4)17-11-9-8-10-12-17/h8-12,18,20,25-26H,6-7,13-16H2,1-5H3/t18-,20+/m0/s1.
What are the key properties of [(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-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 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-diethyl-4-methoxypyrrolidin-1-yl]-[(5R)-7,7-dimethyl-5-phenyl-2,4,5,6-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 129141404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).