(5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid

C6H8BrN3O2 — CID 155128542

IUPAC(5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid
SMILESCn1nc(CNC(=O)O)cc1Br
InChIInChI=1S/C6H8BrN3O2/c1-10-5(7)2-4(9-10)3-8-6(11)12/h2,8H,3H2,1H3,(H,11,12)
InChIKeyCXDNQAJPTLJSHL-UHFFFAOYSA-N
MW234.05 g/mol
LogP0.95
Rot. Bonds2

About (5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid

(5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid (PubChem CID 155128542) has the molecular formula C6H8BrN3O2 and a molecular weight of 234.05 g/mol. Its IUPAC name is (5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid.

Molecular Properties

Compound Name(5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid
PubChem CID155128542
Molecular FormulaC6H8BrN3O2
Molecular Weight234.05 g/mol
Exact Mass232.98
IUPAC Name(5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid
SMILESCn1nc(CNC(=O)O)cc1Br
InChIInChI=1S/C6H8BrN3O2/c1-10-5(7)2-4(9-10)3-8-6(11)12/h2,8H,3H2,1H3,(H,11,12)
InChIKeyCXDNQAJPTLJSHL-UHFFFAOYSA-N
XLogP0.95
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid?
The IUPAC name of (5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid (CID 155128542) is (5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid.
What is the SMILES notation for (5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid?
The canonical SMILES for (5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid is Cn1nc(CNC(=O)O)cc1Br.
What is the InChIKey of (5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid?
The InChIKey is CXDNQAJPTLJSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O2/c1-10-5(7)2-4(9-10)3-8-6(11)12/h2,8H,3H2,1H3,(H,11,12).
What are the key properties of (5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid?
(5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid has a molecular weight of 234.05 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-methylpyrazol-3-yl)methylcarbamic acid is sourced from PubChem (CID 155128542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).