3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide

C12H16BrN5O — CID 19564654

IUPAC3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
SMILESCC(Cn1cc(Br)cn1)C(=O)NCc1cnn(C)c1
InChIInChI=1S/C12H16BrN5O/c1-9(6-18-8-11(13)5-16-18)12(19)14-3-10-4-15-17(2)7-10/h4-5,7-9H,3,6H2,1-2H3,(H,14,19)
InChIKeyJJVKMVOWBLZMBH-UHFFFAOYSA-N
MW326.20 g/mol
LogP1.33
Rot. Bonds5

About 3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide

3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide (PubChem CID 19564654) has the molecular formula C12H16BrN5O and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
PubChem CID19564654
Molecular FormulaC12H16BrN5O
Molecular Weight326.20 g/mol
Exact Mass325.05
IUPAC Name3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
SMILESCC(Cn1cc(Br)cn1)C(=O)NCc1cnn(C)c1
InChIInChI=1S/C12H16BrN5O/c1-9(6-18-8-11(13)5-16-18)12(19)14-3-10-4-15-17(2)7-10/h4-5,7-9H,3,6H2,1-2H3,(H,14,19)
InChIKeyJJVKMVOWBLZMBH-UHFFFAOYSA-N
XLogP1.33
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromopyrazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-methylpropanamide
CID 19564640
3-(4-bromopyrazol-1-yl)-N-butan-2-yl-2-methylpropanamide
CID 19564677
(2R)-3-(4-bromopyrazol-1-yl)-N-[2-(diethylamino)ethyl]-2-methylpropanamide
CID 39735322
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 103498022
3-(4-bromopyrazol-1-yl)-2-methyl-N-(1-methylpyrazol-3-yl)propanamide
CID 19566261
(2R)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
CID 104903310
[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid
CID 170170313
2-amino-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 61349106
(2S)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 119750202
4-[2-(4-bromopyrazol-1-yl)propanoylamino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19537728
(2R)-3-(4-bromopyrazol-1-yl)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 40648018
3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 19564680

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide (CID 19564654) is 3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide is CC(Cn1cc(Br)cn1)C(=O)NCc1cnn(C)c1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide?
The InChIKey is JJVKMVOWBLZMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O/c1-9(6-18-8-11(13)5-16-18)12(19)14-3-10-4-15-17(2)7-10/h4-5,7-9H,3,6H2,1-2H3,(H,14,19).
What are the key properties of 3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide?
3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide has a molecular weight of 326.20 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 19564654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).