2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone

C14H16BrN3O — CID 114668471

IUPAC2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
SMILESCCCn1ncc(Br)c1C(=O)CNc1ccccc1
InChIInChI=1S/C14H16BrN3O/c1-2-8-18-14(12(15)9-17-18)13(19)10-16-11-6-4-3-5-7-11/h3-7,9,16H,2,8,10H2,1H3
InChIKeyJCASEAJYCCUAPA-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.35
Rot. Bonds6

About 2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone

2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone (PubChem CID 114668471) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
PubChem CID114668471
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
SMILESCCCn1ncc(Br)c1C(=O)CNc1ccccc1
InChIInChI=1S/C14H16BrN3O/c1-2-8-18-14(12(15)9-17-18)13(19)10-16-11-6-4-3-5-7-11/h3-7,9,16H,2,8,10H2,1H3
InChIKeyJCASEAJYCCUAPA-UHFFFAOYSA-N
XLogP3.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propylpyrazol-5-yl)-2-(ethylamino)ethanone
CID 114668844
1-(4-bromo-1-propylpyrazol-5-yl)-2-(dimethylamino)ethanone
CID 114641322
1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone
CID 114670151
1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one
CID 114668606
2-(4-bromophenyl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114638949
1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one
CID 114642443
(4-bromo-1-propylpyrazol-5-yl)-(2-chlorophenyl)methanone
CID 114639691
2-anilino-1-(5-bromo-3-methyltriazol-4-yl)ethanone
CID 106464076
2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114640903
1-(4-bromo-1-propylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543836
(4-bromo-1-propylpyrazol-5-yl)-(2,6-dimethylphenyl)methanone
CID 114026886
3-amino-1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-one
CID 114671080

Frequently Asked Questions

What is the IUPAC name of 2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone?
The IUPAC name of 2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone (CID 114668471) is 2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone.
What is the SMILES notation for 2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone?
The canonical SMILES for 2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone is CCCn1ncc(Br)c1C(=O)CNc1ccccc1.
What is the InChIKey of 2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone?
The InChIKey is JCASEAJYCCUAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-2-8-18-14(12(15)9-17-18)13(19)10-16-11-6-4-3-5-7-11/h3-7,9,16H,2,8,10H2,1H3.
What are the key properties of 2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone?
2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone has a molecular weight of 322.21 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone is sourced from PubChem (CID 114668471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).