[[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate

C9H13BrN4O2 — CID 54502863

IUPAC[[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate
SMILESCNC(=O)ON=CC(C)(C)n1cc(Br)cn1
InChIInChI=1S/C9H13BrN4O2/c1-9(2,6-13-16-8(15)11-3)14-5-7(10)4-12-14/h4-6H,1-3H3,(H,11,15)
InChIKeyYDQUUTWCHGLPDE-UHFFFAOYSA-N
MW289.13 g/mol
LogP1.72
Rot. Bonds3

About [[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate

[[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate (PubChem CID 54502863) has the molecular formula C9H13BrN4O2 and a molecular weight of 289.13 g/mol. Its IUPAC name is [[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate.

Molecular Properties

Compound Name[[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate
PubChem CID54502863
Molecular FormulaC9H13BrN4O2
Molecular Weight289.13 g/mol
Exact Mass288.02
IUPAC Name[[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate
SMILESCNC(=O)ON=CC(C)(C)n1cc(Br)cn1
InChIInChI=1S/C9H13BrN4O2/c1-9(2,6-13-16-8(15)11-3)14-5-7(10)4-12-14/h4-6H,1-3H3,(H,11,15)
InChIKeyYDQUUTWCHGLPDE-UHFFFAOYSA-N
XLogP1.72
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate?
The IUPAC name of [[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate (CID 54502863) is [[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate.
What is the SMILES notation for [[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate?
The canonical SMILES for [[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate is CNC(=O)ON=CC(C)(C)n1cc(Br)cn1.
What is the InChIKey of [[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate?
The InChIKey is YDQUUTWCHGLPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2/c1-9(2,6-13-16-8(15)11-3)14-5-7(10)4-12-14/h4-6H,1-3H3,(H,11,15).
What are the key properties of [[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate?
[[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate has a molecular weight of 289.13 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate is sourced from PubChem (CID 54502863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).