tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate

C31H36F3N5O5 — CID 137010312

IUPACtert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc3N2)cc1OC
InChIInChI=1S/C31H36F3N5O5/c1-30(2,3)44-29(41)38-14-12-37(13-15-38)28(40)20-8-6-19(7-9-20)23-18-27-35-22(17-26(31(32,33)34)39(27)36-23)21-10-11-24(42-4)25(16-21)43-5/h6-11,16,18,22,26,35H,12-15,17H2,1-5H3
InChIKeyABSJRKPLPBRZKQ-UHFFFAOYSA-N
MW615.65 g/mol
LogP5.92
Rot. Bonds5

About tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 137010312) has the molecular formula C31H36F3N5O5 and a molecular weight of 615.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate
PubChem CID137010312
Molecular FormulaC31H36F3N5O5
Molecular Weight615.65 g/mol
Exact Mass615.27
IUPAC Nametert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc3N2)cc1OC
InChIInChI=1S/C31H36F3N5O5/c1-30(2,3)44-29(41)38-14-12-37(13-15-38)28(40)20-8-6-19(7-9-20)23-18-27-35-22(17-26(31(32,33)34)39(27)36-23)21-10-11-24(42-4)25(16-21)43-5/h6-11,16,18,22,26,35H,12-15,17H2,1-5H3
InChIKeyABSJRKPLPBRZKQ-UHFFFAOYSA-N
XLogP5.92
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate (CID 137010312) is tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate is COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc3N2)cc1OC.
What is the InChIKey of tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is ABSJRKPLPBRZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O5/c1-30(2,3)44-29(41)38-14-12-37(13-15-38)28(40)20-8-6-19(7-9-20)23-18-27-35-22(17-26(31(32,33)34)39(27)36-23)21-10-11-24(42-4)25(16-21)43-5/h6-11,16,18,22,26,35H,12-15,17H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 615.65 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 137010312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).