(4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one

C21H20N6O — CID 95125957

IUPAC(4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one
SMILESCCN1C[C@@H](n2cnc(-c3ccccc3)c2-c2cnn3cccnc23)CC1=O
InChIInChI=1S/C21H20N6O/c1-2-25-13-16(11-18(25)28)26-14-23-19(15-7-4-3-5-8-15)20(26)17-12-24-27-10-6-9-22-21(17)27/h3-10,12,14,16H,2,11,13H2,1H3/t16-/m0/s1
InChIKeyFFBXZTNQNPIMFW-INIZCTEOSA-N
MW372.43 g/mol
LogP3.05
Rot. Bonds4

About (4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one

(4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one (PubChem CID 95125957) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is (4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one
PubChem CID95125957
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name(4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one
SMILESCCN1C[C@@H](n2cnc(-c3ccccc3)c2-c2cnn3cccnc23)CC1=O
InChIInChI=1S/C21H20N6O/c1-2-25-13-16(11-18(25)28)26-14-23-19(15-7-4-3-5-8-15)20(26)17-12-24-27-10-6-9-22-21(17)27/h3-10,12,14,16H,2,11,13H2,1H3/t16-/m0/s1
InChIKeyFFBXZTNQNPIMFW-INIZCTEOSA-N
XLogP3.05
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one (CID 95125957) is (4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one is CCN1C[C@@H](n2cnc(-c3ccccc3)c2-c2cnn3cccnc23)CC1=O.
What is the InChIKey of (4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one?
The InChIKey is FFBXZTNQNPIMFW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N6O/c1-2-25-13-16(11-18(25)28)26-14-23-19(15-7-4-3-5-8-15)20(26)17-12-24-27-10-6-9-22-21(17)27/h3-10,12,14,16H,2,11,13H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one?
(4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one has a molecular weight of 372.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 95125957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).