3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide

C12H18BrN3O2 — CID 19581987

IUPAC3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Cn1cc(Br)cn1)C(=O)NCC1CCCO1
InChIInChI=1S/C12H18BrN3O2/c1-9(7-16-8-10(13)5-15-16)12(17)14-6-11-3-2-4-18-11/h5,8-9,11H,2-4,6-7H2,1H3,(H,14,17)
InChIKeyPNLMURVGHNBORP-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.58
Rot. Bonds5

About 3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide

3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 19581987) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide
PubChem CID19581987
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Cn1cc(Br)cn1)C(=O)NCC1CCCO1
InChIInChI=1S/C12H18BrN3O2/c1-9(7-16-8-10(13)5-15-16)12(17)14-6-11-3-2-4-18-11/h5,8-9,11H,2-4,6-7H2,1H3,(H,14,17)
InChIKeyPNLMURVGHNBORP-UHFFFAOYSA-N
XLogP1.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide (CID 19581987) is 3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide is CC(Cn1cc(Br)cn1)C(=O)NCC1CCCO1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is PNLMURVGHNBORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-9(7-16-8-10(13)5-15-16)12(17)14-6-11-3-2-4-18-11/h5,8-9,11H,2-4,6-7H2,1H3,(H,14,17).
What are the key properties of 3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide?
3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 316.20 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 19581987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).