N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide

C12H19BrN4O — CID 118690466

IUPACN-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)CC1CCCN1c1cc(Br)nn1C
InChIInChI=1S/C12H19BrN4O/c1-9(18)15(2)8-10-5-4-6-17(10)12-7-11(13)14-16(12)3/h7,10H,4-6,8H2,1-3H3
InChIKeyIVKGQXOCUDREGH-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.63
Rot. Bonds3

About N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide

N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide (PubChem CID 118690466) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide
PubChem CID118690466
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC NameN-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)CC1CCCN1c1cc(Br)nn1C
InChIInChI=1S/C12H19BrN4O/c1-9(18)15(2)8-10-5-4-6-17(10)12-7-11(13)14-16(12)3/h7,10H,4-6,8H2,1-3H3
InChIKeyIVKGQXOCUDREGH-UHFFFAOYSA-N
XLogP1.63
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide (CID 118690466) is N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide is CC(=O)N(C)CC1CCCN1c1cc(Br)nn1C.
What is the InChIKey of N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide?
The InChIKey is IVKGQXOCUDREGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-9(18)15(2)8-10-5-4-6-17(10)12-7-11(13)14-16(12)3/h7,10H,4-6,8H2,1-3H3.
What are the key properties of N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide?
N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide has a molecular weight of 315.22 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromo-1-methylpyrazol-5-yl)pyrrolidin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 118690466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).