[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

C24H22N4O2 — CID 46974573

IUPAC[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1ccc(C2(O)CCN(C(=O)c3cnn4c(-c5ccccc5)ccnc34)C2)cc1
InChIInChI=1S/C24H22N4O2/c1-17-7-9-19(10-8-17)24(30)12-14-27(16-24)23(29)20-15-26-28-21(11-13-25-22(20)28)18-5-3-2-4-6-18/h2-11,13,15,30H,12,14,16H2,1H3
InChIKeyVPBMGDKAZINWOA-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.44
Rot. Bonds3

About [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 46974573) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID46974573
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1ccc(C2(O)CCN(C(=O)c3cnn4c(-c5ccccc5)ccnc34)C2)cc1
InChIInChI=1S/C24H22N4O2/c1-17-7-9-19(10-8-17)24(30)12-14-27(16-24)23(29)20-15-26-28-21(11-13-25-22(20)28)18-5-3-2-4-6-18/h2-11,13,15,30H,12,14,16H2,1H3
InChIKeyVPBMGDKAZINWOA-UHFFFAOYSA-N
XLogP3.44
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The IUPAC name of [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 46974573) is [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The canonical SMILES for [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is Cc1ccc(C2(O)CCN(C(=O)c3cnn4c(-c5ccccc5)ccnc34)C2)cc1.
What is the InChIKey of [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is VPBMGDKAZINWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-17-7-9-19(10-8-17)24(30)12-14-27(16-24)23(29)20-15-26-28-21(11-13-25-22(20)28)18-5-3-2-4-6-18/h2-11,13,15,30H,12,14,16H2,1H3.
What are the key properties of [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 398.47 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 46974573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).