tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate

C10H13BrN4O2 — CID 168927877

IUPACtert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1n[nH]c(Br)c1C#N
InChIInChI=1S/C10H13BrN4O2/c1-10(2,3)17-9(16)15(4)8-6(5-12)7(11)13-14-8/h1-4H3,(H,13,14)
InChIKeyUNMKIVYAICWSBY-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.42
Rot. Bonds1

About tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate

tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate (PubChem CID 168927877) has the molecular formula C10H13BrN4O2 and a molecular weight of 301.14 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate
PubChem CID168927877
Molecular FormulaC10H13BrN4O2
Molecular Weight301.14 g/mol
Exact Mass300.02
IUPAC Nametert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1n[nH]c(Br)c1C#N
InChIInChI=1S/C10H13BrN4O2/c1-10(2,3)17-9(16)15(4)8-6(5-12)7(11)13-14-8/h1-4H3,(H,13,14)
InChIKeyUNMKIVYAICWSBY-UHFFFAOYSA-N
XLogP2.42
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-(3-bromo-2H-pyrazolo[4,3-c]pyridin-6-yl)-N-methylcarbamate
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tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate
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tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate
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tert-butyl N-(5-amino-4-cyanofuran-3-yl)-N-methylcarbamate
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tert-butyl N-(2-cyanopyrimidin-4-yl)-N-methylcarbamate
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tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
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tert-butyl N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-N-methylcarbamate
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tert-butyl N-(6-dimethylphosphoryl-3-hydroxy-2-pyridinyl)-N-methylcarbamate
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tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 175411020
tert-butyl (2S,4S)-4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate (CID 168927877) is tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1n[nH]c(Br)c1C#N.
What is the InChIKey of tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate?
The InChIKey is UNMKIVYAICWSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O2/c1-10(2,3)17-9(16)15(4)8-6(5-12)7(11)13-14-8/h1-4H3,(H,13,14).
What are the key properties of tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate?
tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate has a molecular weight of 301.14 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate is sourced from PubChem (CID 168927877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).