[4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid

C11H10BrN3O2 — CID 70819129

IUPAC[4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid
SMILESCn1ncc(-c2ccc(Br)cc2)c1NC(=O)O
InChIInChI=1S/C11H10BrN3O2/c1-15-10(14-11(16)17)9(6-13-15)7-2-4-8(12)5-3-7/h2-6,14H,1H3,(H,16,17)
InChIKeyRIDLPYBRDOUOAI-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.94
Rot. Bonds2

About [4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid

[4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid (PubChem CID 70819129) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is [4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid
PubChem CID70819129
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name[4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid
SMILESCn1ncc(-c2ccc(Br)cc2)c1NC(=O)O
InChIInChI=1S/C11H10BrN3O2/c1-15-10(14-11(16)17)9(6-13-15)7-2-4-8(12)5-3-7/h2-6,14H,1H3,(H,16,17)
InChIKeyRIDLPYBRDOUOAI-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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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid?
The IUPAC name of [4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid (CID 70819129) is [4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid.
What is the SMILES notation for [4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid?
The canonical SMILES for [4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid is Cn1ncc(-c2ccc(Br)cc2)c1NC(=O)O.
What is the InChIKey of [4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid?
The InChIKey is RIDLPYBRDOUOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-15-10(14-11(16)17)9(6-13-15)7-2-4-8(12)5-3-7/h2-6,14H,1H3,(H,16,17).
What are the key properties of [4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid?
[4-(4-bromophenyl)-1-methylpyrazol-5-yl]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 [4-(4-bromophenyl)-1-methylpyrazol-5-yl]carbamic acid is sourced from PubChem (CID 70819129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).