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

C27H27F2N5O — CID 995436

IUPAC[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(C)c5C)CC4)c3n2)cc1
InChIInChI=1S/C27H27F2N5O/c1-17-7-9-20(10-8-17)22-15-24(25(28)29)34-26(31-22)21(16-30-34)27(35)33-13-11-32(12-14-33)23-6-4-5-18(2)19(23)3/h4-10,15-16,25H,11-14H2,1-3H3
InChIKeyRFNGJRFAHYMVMF-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.22
Rot. Bonds4

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

[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 995436) has the molecular formula C27H27F2N5O and a molecular weight of 475.54 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID995436
Molecular FormulaC27H27F2N5O
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(C)c5C)CC4)c3n2)cc1
InChIInChI=1S/C27H27F2N5O/c1-17-7-9-20(10-8-17)22-15-24(25(28)29)34-26(31-22)21(16-30-34)27(35)33-13-11-32(12-14-33)23-6-4-5-18(2)19(23)3/h4-10,15-16,25H,11-14H2,1-3H3
InChIKeyRFNGJRFAHYMVMF-UHFFFAOYSA-N
XLogP5.22
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 995436) is [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(C)c5C)CC4)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is RFNGJRFAHYMVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O/c1-17-7-9-20(10-8-17)22-15-24(25(28)29)34-26(31-22)21(16-30-34)27(35)33-13-11-32(12-14-33)23-6-4-5-18(2)19(23)3/h4-10,15-16,25H,11-14H2,1-3H3.
What are the key properties of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 475.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 995436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).