2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone

C12H12ClN3O — CID 114668233

IUPAC2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone
SMILESCn1ncc(Cl)c1C(=O)C(N)c1ccccc1
InChIInChI=1S/C12H12ClN3O/c1-16-11(9(13)7-15-16)12(17)10(14)8-5-3-2-4-6-8/h2-7,10H,14H2,1H3
InChIKeyZNMBAISRVNDZOB-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.96
Rot. Bonds3

About 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone

2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone (PubChem CID 114668233) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone
PubChem CID114668233
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone
SMILESCn1ncc(Cl)c1C(=O)C(N)c1ccccc1
InChIInChI=1S/C12H12ClN3O/c1-16-11(9(13)7-15-16)12(17)10(14)8-5-3-2-4-6-8/h2-7,10H,14H2,1H3
InChIKeyZNMBAISRVNDZOB-UHFFFAOYSA-N
XLogP1.96
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-methylpyrazol-5-yl)-2-hydroxy-2-phenylethanone
CID 103458258
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114670883
(2R)-2-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-2-phenylethanone
CID 104940695
1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone
CID 114642247
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670407
2-amino-1-(1-methylpyrazol-4-yl)-2-phenylethanone
CID 116551131
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one
CID 114669074
4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
CID 114669252
(4-chloro-1-methylpyrazol-5-yl)-(4-propan-2-ylphenyl)methanone
CID 114638889
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one
CID 115804834
3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one
CID 114671020

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone?
The IUPAC name of 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone (CID 114668233) is 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone.
What is the SMILES notation for 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone?
The canonical SMILES for 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone is Cn1ncc(Cl)c1C(=O)C(N)c1ccccc1.
What is the InChIKey of 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone?
The InChIKey is ZNMBAISRVNDZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-16-11(9(13)7-15-16)12(17)10(14)8-5-3-2-4-6-8/h2-7,10H,14H2,1H3.
What are the key properties of 2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone?
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone has a molecular weight of 249.70 g/mol, XLogP of 1.96, 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-chloro-1-methylpyrazol-5-yl)-2-phenylethanone is sourced from PubChem (CID 114668233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).