(4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C26H25F2N5O2 — CID 2169003

IUPAC(4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C26H25F2N5O2/c1-35-20-9-7-19(8-10-20)22-15-23(24(27)28)33-25(30-22)21(16-29-33)26(34)32-13-11-31(12-14-32)17-18-5-3-2-4-6-18/h2-10,15-16,24H,11-14,17H2,1H3
InChIKeyVELQXGQJGAMNDK-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.30
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

(4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 2169003) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID2169003
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name(4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C26H25F2N5O2/c1-35-20-9-7-19(8-10-20)22-15-23(24(27)28)33-25(30-22)21(16-29-33)26(34)32-13-11-31(12-14-32)17-18-5-3-2-4-6-18/h2-10,15-16,24H,11-14,17H2,1H3
InChIKeyVELQXGQJGAMNDK-UHFFFAOYSA-N
XLogP4.30
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 2169003) is (4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3n2)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is VELQXGQJGAMNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-35-20-9-7-19(8-10-20)22-15-23(24(27)28)33-25(30-22)21(16-29-33)26(34)32-13-11-31(12-14-32)17-18-5-3-2-4-6-18/h2-10,15-16,24H,11-14,17H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 477.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 2169003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).