3-(4-bromopyrazol-1-yl)propylcarbamic acid

C7H10BrN3O2 — CID 129250925

IUPAC3-(4-bromopyrazol-1-yl)propylcarbamic acid
SMILESO=C(O)NCCCn1cc(Br)cn1
InChIInChI=1S/C7H10BrN3O2/c8-6-4-10-11(5-6)3-1-2-9-7(12)13/h4-5,9H,1-3H2,(H,12,13)
InChIKeyAWQSIXVPGWAHMW-UHFFFAOYSA-N
MW248.08 g/mol
LogP1.30
Rot. Bonds4

About 3-(4-bromopyrazol-1-yl)propylcarbamic acid

3-(4-bromopyrazol-1-yl)propylcarbamic acid (PubChem CID 129250925) has the molecular formula C7H10BrN3O2 and a molecular weight of 248.08 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)propylcarbamic acid.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)propylcarbamic acid
PubChem CID129250925
Molecular FormulaC7H10BrN3O2
Molecular Weight248.08 g/mol
Exact Mass247.00
IUPAC Name3-(4-bromopyrazol-1-yl)propylcarbamic acid
SMILESO=C(O)NCCCn1cc(Br)cn1
InChIInChI=1S/C7H10BrN3O2/c8-6-4-10-11(5-6)3-1-2-9-7(12)13/h4-5,9H,1-3H2,(H,12,13)
InChIKeyAWQSIXVPGWAHMW-UHFFFAOYSA-N
XLogP1.30
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)propylcarbamic acid?
The IUPAC name of 3-(4-bromopyrazol-1-yl)propylcarbamic acid (CID 129250925) is 3-(4-bromopyrazol-1-yl)propylcarbamic acid.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)propylcarbamic acid?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)propylcarbamic acid is O=C(O)NCCCn1cc(Br)cn1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)propylcarbamic acid?
The InChIKey is AWQSIXVPGWAHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O2/c8-6-4-10-11(5-6)3-1-2-9-7(12)13/h4-5,9H,1-3H2,(H,12,13).
What are the key properties of 3-(4-bromopyrazol-1-yl)propylcarbamic acid?
3-(4-bromopyrazol-1-yl)propylcarbamic acid has a molecular weight of 248.08 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)propylcarbamic acid is sourced from PubChem (CID 129250925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).