2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone

C14H16ClN3O — CID 114668152

IUPAC2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
SMILESCC(C)n1ncc(Cl)c1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C14H16ClN3O/c1-9(2)18-14(12(15)8-17-18)13(19)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7,16H2,1-2H3
InChIKeyHDVBRUKXJQIWNV-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.12
Rot. Bonds4

About 2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone

2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone (PubChem CID 114668152) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
PubChem CID114668152
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
SMILESCC(C)n1ncc(Cl)c1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C14H16ClN3O/c1-9(2)18-14(12(15)8-17-18)13(19)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7,16H2,1-2H3
InChIKeyHDVBRUKXJQIWNV-UHFFFAOYSA-N
XLogP3.12
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114671255
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(3,4-dimethylphenyl)ethanone
CID 114639909
2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone
CID 114197875
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-hydroxybutan-1-one
CID 106677630
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one
CID 115805024
3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one
CID 114670481
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2-methylphenyl)propan-1-one
CID 105130702
4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
CID 114669252
2-(4-fluorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114639086
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670309
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670189

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone (CID 114668152) is 2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone is CC(C)n1ncc(Cl)c1C(=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone?
The InChIKey is HDVBRUKXJQIWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9(2)18-14(12(15)8-17-18)13(19)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7,16H2,1-2H3.
What are the key properties of 2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone?
2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone has a molecular weight of 277.75 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone is sourced from PubChem (CID 114668152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).