tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate

C14H21BrN4O3 — CID 46901911

IUPACtert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
SMILESCn1cc(Br)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C14H21BrN4O3/c1-14(2,3)22-13(21)19-7-5-18(6-8-19)12(20)11-10(15)9-17(4)16-11/h9H,5-8H2,1-4H3
InChIKeyYDBQWYLFMIZILJ-UHFFFAOYSA-N
MW373.25 g/mol
LogP1.88
Rot. Bonds1

About tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate (PubChem CID 46901911) has the molecular formula C14H21BrN4O3 and a molecular weight of 373.25 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
PubChem CID46901911
Molecular FormulaC14H21BrN4O3
Molecular Weight373.25 g/mol
Exact Mass372.08
IUPAC Nametert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
SMILESCn1cc(Br)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C14H21BrN4O3/c1-14(2,3)22-13(21)19-7-5-18(6-8-19)12(20)11-10(15)9-17(4)16-11/h9H,5-8H2,1-4H3
InChIKeyYDBQWYLFMIZILJ-UHFFFAOYSA-N
XLogP1.88
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]azepane
CID 903069
(4-Bromo-2-methylpyrazol-3-yl)-pyrrolidin-1-ylmethanone
CID 1219595
Ethyl 4-{[(4-bromo-1-methylpyrazol-3-yl)carbonylamino]thioxomethyl}piperazinec arboxylate
CID 1114512
4-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]morpholine
CID 1219641
(4-Bromo-2-methylpyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 4391269
4-Bromo-N,N,1-triethyl-1H-pyrazole-5-carboxamide
CID 4770548
3-Bromo-6,7-dihydro-4H-pyrazolo(1,5-a)pyrazine-5-carboxylic acid tert-butyl ester
CID 72212688
4-bromo-1-methyl-N-(1-methylpiperidin-4-yl)-1H-pyrazole-5-carboxamide
CID 19575349
tert-butyl 3-bromo-6-methyl-4H,5H,6H,7H-pyrazolo(1,5-a)pyrazine-5-carboxylate
CID 130794219
4-bromo-1-methyl-N-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 4772166
4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide
CID 164630792
(4-bromo-1-methyl-1H-pyrazol-5-yl)(piperidin-1-yl)methanone
CID 749516

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate (CID 46901911) is tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate is Cn1cc(Br)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is YDBQWYLFMIZILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O3/c1-14(2,3)22-13(21)19-7-5-18(6-8-19)12(20)11-10(15)9-17(4)16-11/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 373.25 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 46901911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).