[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C26H25F2N5O — CID 4623507

IUPAC[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)CC2)c1C
InChIInChI=1S/C26H25F2N5O/c1-17-7-6-10-22(18(17)2)31-11-13-32(14-12-31)26(34)20-16-29-33-23(24(27)28)15-21(30-25(20)33)19-8-4-3-5-9-19/h3-10,15-16,24H,11-14H2,1-2H3
InChIKeyVWDXGXUCNNHXQZ-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.91
Rot. Bonds4

About [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 4623507) has the molecular formula C26H25F2N5O and a molecular weight of 461.52 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID4623507
Molecular FormulaC26H25F2N5O
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)CC2)c1C
InChIInChI=1S/C26H25F2N5O/c1-17-7-6-10-22(18(17)2)31-11-13-32(14-12-31)26(34)20-16-29-33-23(24(27)28)15-21(30-25(20)33)19-8-4-3-5-9-19/h3-10,15-16,24H,11-14H2,1-2H3
InChIKeyVWDXGXUCNNHXQZ-UHFFFAOYSA-N
XLogP4.91
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 4623507) is [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)CC2)c1C.
What is the InChIKey of [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is VWDXGXUCNNHXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O/c1-17-7-6-10-22(18(17)2)31-11-13-32(14-12-31)26(34)20-16-29-33-23(24(27)28)15-21(30-25(20)33)19-8-4-3-5-9-19/h3-10,15-16,24H,11-14H2,1-2H3.
What are the key properties of [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 461.52 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4623507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).