tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate

C27H29FN4O5 — CID 46281451

IUPACtert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc4c(c3)OCO4)cnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C27H29FN4O5/c1-27(2,3)37-26(34)31-12-10-17(11-13-31)24-21(15-29-32(24)20-7-4-18(28)5-8-20)25(33)30-19-6-9-22-23(14-19)36-16-35-22/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,30,33)
InChIKeyCOKBPLZUDHBQFC-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281451) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281451
Molecular FormulaC27H29FN4O5
Molecular Weight508.55 g/mol
Exact Mass508.21
IUPAC Nametert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc4c(c3)OCO4)cnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C27H29FN4O5/c1-27(2,3)37-26(34)31-12-10-17(11-13-31)24-21(15-29-32(24)20-7-4-18(28)5-8-20)25(33)30-19-6-9-22-23(14-19)36-16-35-22/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,30,33)
InChIKeyCOKBPLZUDHBQFC-UHFFFAOYSA-N
XLogP5.11
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
tert-butyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350660
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281184
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281086
tert-butyl 4-[4-[(2-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281444
tert-butyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 6622599
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46350685
tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281415
tert-butyl 4-[1-(4-fluorophenyl)-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281432
tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280948
tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281451) is tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc4c(c3)OCO4)cnn2-c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is COKBPLZUDHBQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-27(2,3)37-26(34)31-12-10-17(11-13-31)24-21(15-29-32(24)20-7-4-18(28)5-8-20)25(33)30-19-6-9-22-23(14-19)36-16-35-22/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).