(2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

C25H30F3N5O4 — CID 6734328

IUPAC(2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCOc1cccc(COC(=O)N2CCN(c3cc(C(F)(F)F)nc4cc(C(C)(C)C)nn34)CC2)c1OC
InChIInChI=1S/C25H30F3N5O4/c1-24(2,3)18-13-20-29-19(25(26,27)28)14-21(33(20)30-18)31-9-11-32(12-10-31)23(34)37-15-16-7-6-8-17(35-4)22(16)36-5/h6-8,13-14H,9-12,15H2,1-5H3
InChIKeyGKERFGHCCCQOGH-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.52
Rot. Bonds5

About (2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

(2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 6734328) has the molecular formula C25H30F3N5O4 and a molecular weight of 521.54 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
PubChem CID6734328
Molecular FormulaC25H30F3N5O4
Molecular Weight521.54 g/mol
Exact Mass521.22
IUPAC Name(2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCOc1cccc(COC(=O)N2CCN(c3cc(C(F)(F)F)nc4cc(C(C)(C)C)nn34)CC2)c1OC
InChIInChI=1S/C25H30F3N5O4/c1-24(2,3)18-13-20-29-19(25(26,27)28)14-21(33(20)30-18)31-9-11-32(12-10-31)23(34)37-15-16-7-6-8-17(35-4)22(16)36-5/h6-8,13-14H,9-12,15H2,1-5H3
InChIKeyGKERFGHCCCQOGH-UHFFFAOYSA-N
XLogP4.52
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The IUPAC name of (2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 6734328) is (2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is COc1cccc(COC(=O)N2CCN(c3cc(C(F)(F)F)nc4cc(C(C)(C)C)nn34)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The InChIKey is GKERFGHCCCQOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O4/c1-24(2,3)18-13-20-29-19(25(26,27)28)14-21(33(20)30-18)31-9-11-32(12-10-31)23(34)37-15-16-7-6-8-17(35-4)22(16)36-5/h6-8,13-14H,9-12,15H2,1-5H3.
What are the key properties of (2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
(2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 521.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 6734328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).