2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H23ClN4O2 — CID 98132982

IUPAC2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(-c2cccc(Cl)c2)[nH]n2c(=O)cc([C@@H]3CC(=O)N(CC(C)C)C3)nc12
InChIInChI=1S/C21H23ClN4O2/c1-12(2)10-25-11-15(8-18(25)27)17-9-19(28)26-21(23-17)13(3)20(24-26)14-5-4-6-16(22)7-14/h4-7,9,12,15,24H,8,10-11H2,1-3H3/t15-/m1/s1
InChIKeyJKBOQPKRHAJCHY-OAHLLOKOSA-N
MW398.89 g/mol
LogP3.62
Rot. Bonds4

About 2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98132982) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98132982
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(-c2cccc(Cl)c2)[nH]n2c(=O)cc([C@@H]3CC(=O)N(CC(C)C)C3)nc12
InChIInChI=1S/C21H23ClN4O2/c1-12(2)10-25-11-15(8-18(25)27)17-9-19(28)26-21(23-17)13(3)20(24-26)14-5-4-6-16(22)7-14/h4-7,9,12,15,24H,8,10-11H2,1-3H3/t15-/m1/s1
InChIKeyJKBOQPKRHAJCHY-OAHLLOKOSA-N
XLogP3.62
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98132982) is 2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1c(-c2cccc(Cl)c2)[nH]n2c(=O)cc([C@@H]3CC(=O)N(CC(C)C)C3)nc12.
What is the InChIKey of 2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JKBOQPKRHAJCHY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-12(2)10-25-11-15(8-18(25)27)17-9-19(28)26-21(23-17)13(3)20(24-26)14-5-4-6-16(22)7-14/h4-7,9,12,15,24H,8,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of 2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 398.89 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-methyl-5-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98132982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).