tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate

C15H18BrN3O2 — CID 142269483

IUPACtert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
SMILESCn1ncc(Br)c1-c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H18BrN3O2/c1-15(2,3)21-14(20)18-11-7-5-6-10(8-11)13-12(16)9-17-19(13)4/h5-9H,1-4H3,(H,18,20)
InChIKeyDDRRJVWSJSEBIH-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate

tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate (PubChem CID 142269483) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
PubChem CID142269483
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Nametert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
SMILESCn1ncc(Br)c1-c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H18BrN3O2/c1-15(2,3)21-14(20)18-11-7-5-6-10(8-11)13-12(16)9-17-19(13)4/h5-9H,1-4H3,(H,18,20)
InChIKeyDDRRJVWSJSEBIH-UHFFFAOYSA-N
XLogP4.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(4-bromo-1-methyl-1H-pyrazol-3-yl)anilino]-5-oxopentanoic acid
CID 2810801
propan-2-yl N-[2-(3-phenylpyrazol-1-yl)ethyl]carbamate
CID 155518798
4-[3-(4-bromo-1-methyl-1H-pyrazol-3-yl)anilino]-4-oxobutanoic acid
CID 2810804
Tert-butyl N-[4-(1H-pyrazol-3-YL)phenyl]carbamate
CID 45106171
tert-butyl N-(1,3-diphenylpyrazol-4-yl)carbamate
CID 2319260
2-[2-[3-(4-Bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid
CID 2809839
3-(4-Bromo-1-ethyl-1H-pyrazol-3-yl)aniline
CID 57548018
tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate
CID 75385179
tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate
CID 75385182
tert-butyl N-[4-[(1-ethylpyrazol-4-yl)methylamino]-3-methylphenyl]carbamate
CID 84591469
tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate
CID 100623822
1-[3-(4-Bromo-1-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea
CID 9930244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate (CID 142269483) is tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate is Cn1ncc(Br)c1-c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The InChIKey is DDRRJVWSJSEBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-15(2,3)21-14(20)18-11-7-5-6-10(8-11)13-12(16)9-17-19(13)4/h5-9H,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate has a molecular weight of 352.23 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate is sourced from PubChem (CID 142269483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).