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Tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate

C23H30F2N4O4 — CID 167508277

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn(CC(F)(F)CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C23H30F2N4O4/c1-22(2,3)33-21(31)28-11-9-27(10-12-28)15-23(24,25)16-29-14-19(13-26-29)17-5-7-18(8-6-17)20(30)32-4/h5-8,13-14H,9-12,15-16H2,1-4H3
InChIKeyYTQCTMFSQLRLOJ-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.52
Rot. Bonds6

About Tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate

Tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate (PubChem CID 167508277) has the molecular formula C23H30F2N4O4 and a molecular weight of 464.51 g/mol. Its IUPAC name is tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate
PubChem CID167508277
Molecular FormulaC23H30F2N4O4
Molecular Weight464.51 g/mol
Exact Mass464.22
IUPAC Nametert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn(CC(F)(F)CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C23H30F2N4O4/c1-22(2,3)33-21(31)28-11-9-27(10-12-28)15-23(24,25)16-29-14-19(13-26-29)17-5-7-18(8-6-17)20(30)32-4/h5-8,13-14H,9-12,15-16H2,1-4H3
InChIKeyYTQCTMFSQLRLOJ-UHFFFAOYSA-N
XLogP3.52
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate (CID 167508277) is tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate is COC(=O)c1ccc(-c2cnn(CC(F)(F)CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1.
What is the InChIKey of Tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate?
The InChIKey is YTQCTMFSQLRLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O4/c1-22(2,3)33-21(31)28-11-9-27(10-12-28)15-23(24,25)16-29-14-19(13-26-29)17-5-7-18(8-6-17)20(30)32-4/h5-8,13-14H,9-12,15-16H2,1-4H3.
What are the key properties of Tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate?
Tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate has a molecular weight of 464.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[2,2-difluoro-3-[4-(4-methoxycarbonylphenyl)pyrazol-1-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 167508277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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