tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate

C12H17BrN4O2 — CID 86696997

IUPACtert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1nn(C)c(C#N)c1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN4O2/c1-12(2,3)19-11(18)16(4)7-8-10(13)9(6-14)17(5)15-8/h7H2,1-5H3
InChIKeyXXLRKGVZBYVBNQ-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate

tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate (PubChem CID 86696997) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate
PubChem CID86696997
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Nametert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1nn(C)c(C#N)c1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN4O2/c1-12(2,3)19-11(18)16(4)7-8-10(13)9(6-14)17(5)15-8/h7H2,1-5H3
InChIKeyXXLRKGVZBYVBNQ-UHFFFAOYSA-N
XLogP2.42
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-((5-cyano-1-methyl-1H-pyrazol-3-yl)methyl)-N-methylcarbamat
CID 117810337
tert-Butyl 3-bromo-2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 129949322
Di-t-butyl [(4-bromo-5-cyano-1-methyl-1h-pyrazol-3-yl)methyl]imidodicarbonate
CID 89816727
[4-Bromo-5-cyano-1-(2,2-difluoroethyl)pyrazol-3-yl]methyl-methylcarbamic acid
CID 89808032
tert-butyl N-[[4-bromo-5-cyano-1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 89816423
Tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376177
Tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376216
Tert-butyl 4-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376245
Tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
CID 166042010
tert-butyl (3S,4R)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035104
tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035114
tert-butyl (3R,4R)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate (CID 86696997) is tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate is CN(Cc1nn(C)c(C#N)c1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate?
The InChIKey is XXLRKGVZBYVBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-12(2,3)19-11(18)16(4)7-8-10(13)9(6-14)17(5)15-8/h7H2,1-5H3.
What are the key properties of tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate?
tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate has a molecular weight of 329.20 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 86696997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).