[4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone

C24H23F2N7O2 — CID 3305222

IUPAC[4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccnn5C)CC4)c3n2)cc1
InChIInChI=1S/C24H23F2N7O2/c1-15-3-5-16(6-4-15)18-13-20(21(25)26)33-22(29-18)17(14-28-33)23(34)31-9-11-32(12-10-31)24(35)19-7-8-27-30(19)2/h3-8,13-14,21H,9-12H2,1-2H3
InChIKeyPSFXWDCFOSYNTF-UHFFFAOYSA-N
MW479.49 g/mol
LogP2.97
Rot. Bonds4

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

[4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 3305222) has the molecular formula C24H23F2N7O2 and a molecular weight of 479.49 g/mol. Its IUPAC name is [4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID3305222
Molecular FormulaC24H23F2N7O2
Molecular Weight479.49 g/mol
Exact Mass479.19
IUPAC Name[4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccnn5C)CC4)c3n2)cc1
InChIInChI=1S/C24H23F2N7O2/c1-15-3-5-16(6-4-15)18-13-20(21(25)26)33-22(29-18)17(14-28-33)23(34)31-9-11-32(12-10-31)24(35)19-7-8-27-30(19)2/h3-8,13-14,21H,9-12H2,1-2H3
InChIKeyPSFXWDCFOSYNTF-UHFFFAOYSA-N
XLogP2.97
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 3305222) is [4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone is Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccnn5C)CC4)c3n2)cc1.
What is the InChIKey of [4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is PSFXWDCFOSYNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O2/c1-15-3-5-16(6-4-15)18-13-20(21(25)26)33-22(29-18)17(14-28-33)23(34)31-9-11-32(12-10-31)24(35)19-7-8-27-30(19)2/h3-8,13-14,21H,9-12H2,1-2H3.
What are the key properties of [4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 479.49 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 3305222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).