tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate

C21H27BrN4O3 — CID 52731132

IUPACtert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C21H27BrN4O3/c1-14-18(13-23-26(14)17-7-5-15(22)6-8-17)19(27)24-16-9-11-25(12-10-16)20(28)29-21(2,3)4/h5-8,13,16H,9-12H2,1-4H3,(H,24,27)
InChIKeyRBDNIYVKYCMXBI-UHFFFAOYSA-N
MW463.38 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 52731132) has the molecular formula C21H27BrN4O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID52731132
Molecular FormulaC21H27BrN4O3
Molecular Weight463.38 g/mol
Exact Mass462.13
IUPAC Nametert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C21H27BrN4O3/c1-14-18(13-23-26(14)17-7-5-15(22)6-8-17)19(27)24-16-9-11-25(12-10-16)20(28)29-21(2,3)4/h5-8,13,16H,9-12H2,1-4H3,(H,24,27)
InChIKeyRBDNIYVKYCMXBI-UHFFFAOYSA-N
XLogP4.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 52731094
N-(4-aminocyclohexyl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide
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1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide
CID 31942281
1-(4-bromophenyl)-5-methyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119451537
1-(4-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-methylpyrazole-4-carboxamide
CID 55959425
tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280606
1-(4-bromophenyl)-5-methyl-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119426369
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119457050
tert-butyl 4-[(4-indazol-1-ylbenzoyl)amino]piperidine-1-carboxylate
CID 59850228
tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
CID 126455593
tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
CID 170995670
tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 172648076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate (CID 52731132) is tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate is Cc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is RBDNIYVKYCMXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O3/c1-14-18(13-23-26(14)17-7-5-15(22)6-8-17)19(27)24-16-9-11-25(12-10-16)20(28)29-21(2,3)4/h5-8,13,16H,9-12H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 463.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 52731132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).