2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone

C16H21N3O — CID 116605016

IUPAC2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(C(N)C(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C16H21N3O/c1-16(2,3)13-7-5-11(6-8-13)15(20)14(17)12-9-18-19(4)10-12/h5-10,14H,17H2,1-4H3
InChIKeyBNHZFOQMIQDVEC-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.60
Rot. Bonds3

About 2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone

2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 116605016) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID116605016
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(C(N)C(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C16H21N3O/c1-16(2,3)13-7-5-11(6-8-13)15(20)14(17)12-9-18-19(4)10-12/h5-10,14H,17H2,1-4H3
InChIKeyBNHZFOQMIQDVEC-UHFFFAOYSA-N
XLogP2.60
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(4-cyclopropyloxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114520707
2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 116604908
2-amino-2-(1-methylpyrazol-4-yl)-1-quinolin-6-ylethanone
CID 116604933
2-amino-2-(1-methylpyrazol-4-yl)-1-quinolin-3-ylethanone
CID 116604826
2-amino-1-(1-methylpyrazol-4-yl)-2-phenylethanone
CID 116551131
2-amino-2-(1-methylpyrazol-4-yl)-1-(3-methylthiophen-2-yl)ethanone
CID 116604855
2-amino-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 106187975
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114670883
2-amino-1-(4-tert-butylpiperidin-1-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 115290579
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
propan-2-yl 2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 115288979
2-amino-N-(2-methyl-2-phenylpropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290258

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone (CID 116605016) is 2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone is Cn1cc(C(N)C(=O)c2ccc(C(C)(C)C)cc2)cn1.
What is the InChIKey of 2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is BNHZFOQMIQDVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2,3)13-7-5-11(6-8-13)15(20)14(17)12-9-18-19(4)10-12/h5-10,14H,17H2,1-4H3.
What are the key properties of 2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone?
2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 271.36 g/mol, XLogP of 2.60, 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-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 116605016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).