2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone

C13H15N3O — CID 83823762

IUPAC2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
SMILESCc1cc(C)n(-c2ccc(C(=O)CN)cc2)n1
InChIInChI=1S/C13H15N3O/c1-9-7-10(2)16(15-9)12-5-3-11(4-6-12)13(17)8-14/h3-7H,8,14H2,1-2H3
InChIKeySHLLSAUXCDVGCK-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.63
Rot. Bonds3

About 2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone

2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone (PubChem CID 83823762) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
PubChem CID83823762
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
SMILESCc1cc(C)n(-c2ccc(C(=O)CN)cc2)n1
InChIInChI=1S/C13H15N3O/c1-9-7-10(2)16(15-9)12-5-3-11(4-6-12)13(17)8-14/h3-7H,8,14H2,1-2H3
InChIKeySHLLSAUXCDVGCK-UHFFFAOYSA-N
XLogP1.63
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 120507810
N-(3-aminopropyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 119408817
prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50887443
2-amino-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone
CID 170860636
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
4-(3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)benzamide
CID 26365102
2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]acetic acid
CID 119172398
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 119634488
N-(3-aminobutyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 119499461
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 4-methoxybenzoate
CID 60600774
4-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 9112873
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 120804316

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
The IUPAC name of 2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone (CID 83823762) is 2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone is Cc1cc(C)n(-c2ccc(C(=O)CN)cc2)n1.
What is the InChIKey of 2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
The InChIKey is SHLLSAUXCDVGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9-7-10(2)16(15-9)12-5-3-11(4-6-12)13(17)8-14/h3-7H,8,14H2,1-2H3.
What are the key properties of 2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone has a molecular weight of 229.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 83823762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).