[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C24H26F3N5O2 — CID 651367

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc4n(n3)C(C(F)(F)F)CC(c3ccco3)N4)CC2)c1C
InChIInChI=1S/C24H26F3N5O2/c1-15-5-3-6-19(16(15)2)30-8-10-31(11-9-30)23(33)18-14-22-28-17(20-7-4-12-34-20)13-21(24(25,26)27)32(22)29-18/h3-7,12,14,17,21,28H,8-11,13H2,1-2H3
InChIKeyRRAPXCYFXXXVDJ-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.72
Rot. Bonds3

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 651367) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID651367
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc4n(n3)C(C(F)(F)F)CC(c3ccco3)N4)CC2)c1C
InChIInChI=1S/C24H26F3N5O2/c1-15-5-3-6-19(16(15)2)30-8-10-31(11-9-30)23(33)18-14-22-28-17(20-7-4-12-34-20)13-21(24(25,26)27)32(22)29-18/h3-7,12,14,17,21,28H,8-11,13H2,1-2H3
InChIKeyRRAPXCYFXXXVDJ-UHFFFAOYSA-N
XLogP4.72
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 651367) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is Cc1cccc(N2CCN(C(=O)c3cc4n(n3)C(C(F)(F)F)CC(c3ccco3)N4)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is RRAPXCYFXXXVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-15-5-3-6-19(16(15)2)30-8-10-31(11-9-30)23(33)18-14-22-28-17(20-7-4-12-34-20)13-21(24(25,26)27)32(22)29-18/h3-7,12,14,17,21,28H,8-11,13H2,1-2H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 473.50 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 651367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).