3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide

C16H22N4O — CID 106047318

IUPAC3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide
SMILESCc1c(CNC(=O)CC(C)c2ccc(N)cc2)cnn1C
InChIInChI=1S/C16H22N4O/c1-11(13-4-6-15(17)7-5-13)8-16(21)18-9-14-10-19-20(3)12(14)2/h4-7,10-11H,8-9,17H2,1-3H3,(H,18,21)
InChIKeyCBGQOXOWNYHAOO-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.12
Rot. Bonds5

About 3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide

3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide (PubChem CID 106047318) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide
PubChem CID106047318
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide
SMILESCc1c(CNC(=O)CC(C)c2ccc(N)cc2)cnn1C
InChIInChI=1S/C16H22N4O/c1-11(13-4-6-15(17)7-5-13)8-16(21)18-9-14-10-19-20(3)12(14)2/h4-7,10-11H,8-9,17H2,1-3H3,(H,18,21)
InChIKeyCBGQOXOWNYHAOO-UHFFFAOYSA-N
XLogP2.12
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide
CID 104502837
3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one
CID 112742466
3-(4-aminophenyl)-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 104502416
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylbutanamide
CID 106047225
4-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide
CID 106047441
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide
CID 106041077
6-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethylhexanamide
CID 106047363
2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethylurea
CID 83110053
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-sulfanylbutanamide
CID 106040607
5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methoxybenzamide
CID 106032662
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]pentanamide
CID 106033595
2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide
CID 106035313

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide?
The IUPAC name of 3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide (CID 106047318) is 3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide is Cc1c(CNC(=O)CC(C)c2ccc(N)cc2)cnn1C.
What is the InChIKey of 3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide?
The InChIKey is CBGQOXOWNYHAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11(13-4-6-15(17)7-5-13)8-16(21)18-9-14-10-19-20(3)12(14)2/h4-7,10-11H,8-9,17H2,1-3H3,(H,18,21).
What are the key properties of 3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide?
3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide has a molecular weight of 286.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide is sourced from PubChem (CID 106047318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).