1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone

C14H17N3O — CID 65360553

IUPAC1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)c2cn[nH]c2N)c(C)c1
InChIInChI=1S/C14H17N3O/c1-8-4-9(2)11(10(3)5-8)6-13(18)12-7-16-17-14(12)15/h4-5,7H,6H2,1-3H3,(H3,15,16,17)
InChIKeyDADNYUWEDPHKAB-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.34
Rot. Bonds3

About 1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone

1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone (PubChem CID 65360553) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone
PubChem CID65360553
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)c2cn[nH]c2N)c(C)c1
InChIInChI=1S/C14H17N3O/c1-8-4-9(2)11(10(3)5-8)6-13(18)12-7-16-17-14(12)15/h4-5,7H,6H2,1-3H3,(H3,15,16,17)
InChIKeyDADNYUWEDPHKAB-UHFFFAOYSA-N
XLogP2.34
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone (CID 65360553) is 1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(CC(=O)c2cn[nH]c2N)c(C)c1.
What is the InChIKey of 1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is DADNYUWEDPHKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-8-4-9(2)11(10(3)5-8)6-13(18)12-7-16-17-14(12)15/h4-5,7H,6H2,1-3H3,(H3,15,16,17).
What are the key properties of 1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone?
1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 243.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 65360553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).