3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide

C12H22N4O — CID 112705218

IUPAC3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide
SMILESCc1nn(C)cc1CNCCC(=O)NC(C)C
InChIInChI=1S/C12H22N4O/c1-9(2)14-12(17)5-6-13-7-11-8-16(4)15-10(11)3/h8-9,13H,5-7H2,1-4H3,(H,14,17)
InChIKeyHBFMEZGCMUQMFD-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.73
Rot. Bonds6

About 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide

3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide (PubChem CID 112705218) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide
PubChem CID112705218
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide
SMILESCc1nn(C)cc1CNCCC(=O)NC(C)C
InChIInChI=1S/C12H22N4O/c1-9(2)14-12(17)5-6-13-7-11-8-16(4)15-10(11)3/h8-9,13H,5-7H2,1-4H3,(H,14,17)
InChIKeyHBFMEZGCMUQMFD-UHFFFAOYSA-N
XLogP0.73
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanoate
CID 83089230
4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid
CID 83088801
5-[(1,3-dimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 103263035
N-butan-2-yl-3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanamide
CID 112549294
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 115768928
3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115586544
N'-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethylpropane-1,3-diamine
CID 102801492
2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-(4-methylphenyl)acetamide
CID 115989744
N-(cyanomethyl)-2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetamide
CID 112669044
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-propan-2-ylpropanamide
CID 103080080
3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile
CID 83085525

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide (CID 112705218) is 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide is Cc1nn(C)cc1CNCCC(=O)NC(C)C.
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide?
The InChIKey is HBFMEZGCMUQMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-9(2)14-12(17)5-6-13-7-11-8-16(4)15-10(11)3/h8-9,13H,5-7H2,1-4H3,(H,14,17).
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide?
3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide has a molecular weight of 238.33 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 112705218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).