tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate

C27H32FN3O4 — CID 145464557

IUPACtert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2c(F)c(C3CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H32FN3O4/c1-27(2,3)35-26(32)30-16-14-18(15-17-30)24-23(28)25(19-6-10-21(33-4)11-7-19)31(29-24)20-8-12-22(34-5)13-9-20/h6-13,18H,14-17H2,1-5H3
InChIKeyWOSCVKKRQAFPKT-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.81
Rot. Bonds5

About tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 145464557) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID145464557
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Nametert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2c(F)c(C3CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H32FN3O4/c1-27(2,3)35-26(32)30-16-14-18(15-17-30)24-23(28)25(19-6-10-21(33-4)11-7-19)31(29-24)20-8-12-22(34-5)13-9-20/h6-13,18H,14-17H2,1-5H3
InChIKeyWOSCVKKRQAFPKT-UHFFFAOYSA-N
XLogP5.81
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-amino-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methylpiperidine-1-carboxamide
CID 145464423
benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 145464458
tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281236
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281184
3-[1-[hydroxy(methyl)carbamoyl]piperidin-4-yl]-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazole-4-carboxylic acid
CID 145464425
tert-butyl 4-[5-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 68511134
tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane
CID 177339560
tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate
CID 123653936
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280465
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 56524382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate (CID 145464557) is tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate is COc1ccc(-c2c(F)c(C3CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is WOSCVKKRQAFPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-27(2,3)35-26(32)30-16-14-18(15-17-30)24-23(28)25(19-6-10-21(33-4)11-7-19)31(29-24)20-8-12-22(34-5)13-9-20/h6-13,18H,14-17H2,1-5H3.
What are the key properties of tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 145464557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).