benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate

C12H12BrN3O2 — CID 71265851

IUPACbenzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
SMILESCn1ncc(Br)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C12H12BrN3O2/c1-16-11(10(13)7-14-16)15-12(17)18-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,17)
InChIKeyJSIGZJZTWAEUQO-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.93
Rot. Bonds3

About benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate

benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate (PubChem CID 71265851) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
PubChem CID71265851
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Namebenzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
SMILESCn1ncc(Br)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C12H12BrN3O2/c1-16-11(10(13)7-14-16)15-12(17)18-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,17)
InChIKeyJSIGZJZTWAEUQO-UHFFFAOYSA-N
XLogP2.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819505
benzyl N-(1-methylindazol-5-yl)carbamate
CID 69411375
benzyl N-(2-propan-2-ylpyrazol-3-yl)carbamate
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CID 4935706
benzyl N-(2-bromo-5-methylphenyl)carbamate
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benzyl N-(7-cyclopropyl-2-methylindazol-3-yl)carbamate
CID 175556452
5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid
CID 167740348
1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114638939
benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171855435
benzyl N-(2-bromo-1,3-thiazol-4-yl)carbamate
CID 121232006
benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate
CID 130164899
benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate
CID 130570425

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
The IUPAC name of benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate (CID 71265851) is benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate.
What is the SMILES notation for benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
The canonical SMILES for benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate is Cn1ncc(Br)c1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
The InChIKey is JSIGZJZTWAEUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-16-11(10(13)7-14-16)15-12(17)18-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,17).
What are the key properties of benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate has a molecular weight of 310.15 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate is sourced from PubChem (CID 71265851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).