2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H22N6O3 — CID 98063637

IUPAC2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1[nH]n2c(=O)cc([C@H]3CCN(C(=O)Cc4nonc4C)C3)nc2c1C
InChIInChI=1S/C18H22N6O3/c1-4-13-10(2)18-19-15(8-17(26)24(18)20-13)12-5-6-23(9-12)16(25)7-14-11(3)21-27-22-14/h8,12,20H,4-7,9H2,1-3H3/t12-/m0/s1
InChIKeyQRBLJKVRRUERID-LBPRGKRZSA-N
MW370.41 g/mol
LogP1.14
Rot. Bonds4

About 2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98063637) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98063637
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1[nH]n2c(=O)cc([C@H]3CCN(C(=O)Cc4nonc4C)C3)nc2c1C
InChIInChI=1S/C18H22N6O3/c1-4-13-10(2)18-19-15(8-17(26)24(18)20-13)12-5-6-23(9-12)16(25)7-14-11(3)21-27-22-14/h8,12,20H,4-7,9H2,1-3H3/t12-/m0/s1
InChIKeyQRBLJKVRRUERID-LBPRGKRZSA-N
XLogP1.14
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98063637) is 2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCc1[nH]n2c(=O)cc([C@H]3CCN(C(=O)Cc4nonc4C)C3)nc2c1C.
What is the InChIKey of 2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QRBLJKVRRUERID-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-4-13-10(2)18-19-15(8-17(26)24(18)20-13)12-5-6-23(9-12)16(25)7-14-11(3)21-27-22-14/h8,12,20H,4-7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 370.41 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-5-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98063637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).