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

C23H30F2N4O4 — CID 167508277

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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Related Compounds

tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate
CID 66696088
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate
CID 101043120
tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane
CID 144914031
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate
CID 153291318
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate
CID 166087432
tert-butyl 4-[[4-(2-amino-4-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 166513769

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).