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

C20H25N5O2S — CID 98132241

IUPAC5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C)[nH]n2c(=O)cc([C@@H]3CCN(C(=O)Cc4sc(C)nc4C)C3)nc12
InChIInChI=1S/C20H25N5O2S/c1-5-15-11(2)23-25-19(27)8-16(22-20(15)25)14-6-7-24(10-14)18(26)9-17-12(3)21-13(4)28-17/h8,14,23H,5-7,9-10H2,1-4H3/t14-/m1/s1
InChIKeyKJKZUFHSDYJSLE-CQSZACIVSA-N
MW399.52 g/mol
LogP2.53
Rot. Bonds4

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

5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98132241) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98132241
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C)[nH]n2c(=O)cc([C@@H]3CCN(C(=O)Cc4sc(C)nc4C)C3)nc12
InChIInChI=1S/C20H25N5O2S/c1-5-15-11(2)23-25-19(27)8-16(22-20(15)25)14-6-7-24(10-14)18(26)9-17-12(3)21-13(4)28-17/h8,14,23H,5-7,9-10H2,1-4H3/t14-/m1/s1
InChIKeyKJKZUFHSDYJSLE-CQSZACIVSA-N
XLogP2.53
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98132241) is 5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCc1c(C)[nH]n2c(=O)cc([C@@H]3CCN(C(=O)Cc4sc(C)nc4C)C3)nc12.
What is the InChIKey of 5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KJKZUFHSDYJSLE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-5-15-11(2)23-25-19(27)8-16(22-20(15)25)14-6-7-24(10-14)18(26)9-17-12(3)21-13(4)28-17/h8,14,23H,5-7,9-10H2,1-4H3/t14-/m1/s1.
What are the key properties of 5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 399.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl]-3-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98132241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).