[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid

C11H10BrN3O2 — CID 140513889

IUPAC[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid
SMILESCn1cc(Br)c(-c2cccc(NC(=O)O)c2)n1
InChIInChI=1S/C11H10BrN3O2/c1-15-6-9(12)10(14-15)7-3-2-4-8(5-7)13-11(16)17/h2-6,13H,1H3,(H,16,17)
InChIKeyQRAWPQIOBCWCHS-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.94
Rot. Bonds2

About [3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid

[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid (PubChem CID 140513889) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is [3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid.

Molecular Properties

Compound Name[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid
PubChem CID140513889
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid
SMILESCn1cc(Br)c(-c2cccc(NC(=O)O)c2)n1
InChIInChI=1S/C11H10BrN3O2/c1-15-6-9(12)10(14-15)7-3-2-4-8(5-7)13-11(16)17/h2-6,13H,1H3,(H,16,17)
InChIKeyQRAWPQIOBCWCHS-UHFFFAOYSA-N
XLogP2.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(4-bromo-1-methyl-1H-pyrazol-3-yl)anilino]-5-oxopentanoic acid
CID 2810801
1-[3-(4-bromo-1-methyl-1H-pyrazol-3-yl)phenyl]dihydro-2,6(1H,3H)-pyridinedione
CID 2810980
N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 1244086
4-[3-(4-bromo-1-methyl-1H-pyrazol-3-yl)anilino]-4-oxobutanoic acid
CID 2810804
5-[3-(4-bromo-1-methyl-1H-pyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoicacid
CID 2810807
3-(1-Methyl-1H-pyrazol-3-yl)aniline
CID 2735396
3-(4-Bromophenyl)-1-methyl-1H-pyrazole
CID 2819635
3-(3-Bromophenyl)-1-methyl-1H-pyrazole
CID 22329555
Cyto5C7
CID 2819936
2-[2-[3-(4-Bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid
CID 2809839
6-[[3-(4-Bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2810806
4-Bromo-1-ethyl-3-(3-nitrophenyl)-1H-pyrazole
CID 57548006

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid?
The IUPAC name of [3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid (CID 140513889) is [3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid.
What is the SMILES notation for [3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid?
The canonical SMILES for [3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid is Cn1cc(Br)c(-c2cccc(NC(=O)O)c2)n1.
What is the InChIKey of [3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid?
The InChIKey is QRAWPQIOBCWCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-15-6-9(12)10(14-15)7-3-2-4-8(5-7)13-11(16)17/h2-6,13H,1H3,(H,16,17).
What are the key properties of [3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid?
[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid has a molecular weight of 296.12 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid is sourced from PubChem (CID 140513889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).