2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate

C10H16BrN3O3 — CID 167524205

IUPAC2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate
SMILESCn1nc(Br)cc1CCOC(=O)NCCCO
InChIInChI=1S/C10H16BrN3O3/c1-14-8(7-9(11)13-14)3-6-17-10(16)12-4-2-5-15/h7,15H,2-6H2,1H3,(H,12,16)
InChIKeyRANWTVNMMOWSNT-UHFFFAOYSA-N
MW306.16 g/mol
LogP0.83
Rot. Bonds6

About 2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate

2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate (PubChem CID 167524205) has the molecular formula C10H16BrN3O3 and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Name2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate
PubChem CID167524205
Molecular FormulaC10H16BrN3O3
Molecular Weight306.16 g/mol
Exact Mass305.04
IUPAC Name2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate
SMILESCn1nc(Br)cc1CCOC(=O)NCCCO
InChIInChI=1S/C10H16BrN3O3/c1-14-8(7-9(11)13-14)3-6-17-10(16)12-4-2-5-15/h7,15H,2-6H2,1H3,(H,12,16)
InChIKeyRANWTVNMMOWSNT-UHFFFAOYSA-N
XLogP0.83
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate?
The IUPAC name of 2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate (CID 167524205) is 2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for 2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate?
The canonical SMILES for 2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate is Cn1nc(Br)cc1CCOC(=O)NCCCO.
What is the InChIKey of 2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate?
The InChIKey is RANWTVNMMOWSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O3/c1-14-8(7-9(11)13-14)3-6-17-10(16)12-4-2-5-15/h7,15H,2-6H2,1H3,(H,12,16).
What are the key properties of 2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate?
2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate has a molecular weight of 306.16 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-methylpyrazol-5-yl)ethyl N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 167524205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).