(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone

C14H16BrClN4O — CID 114669776

IUPAC(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C14H16BrClN4O/c1-19(2)5-6-20-13(10(15)8-18-20)14(21)9-3-4-12(17)11(16)7-9/h3-4,7-8H,5-6,17H2,1-2H3
InChIKeyBUDWUFYJHGLWEV-UHFFFAOYSA-N
MW371.67 g/mol
LogP2.67
Rot. Bonds5

About (4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone

(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone (PubChem CID 114669776) has the molecular formula C14H16BrClN4O and a molecular weight of 371.67 g/mol. Its IUPAC name is (4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
PubChem CID114669776
Molecular FormulaC14H16BrClN4O
Molecular Weight371.67 g/mol
Exact Mass370.02
IUPAC Name(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C14H16BrClN4O/c1-19(2)5-6-20-13(10(15)8-18-20)14(21)9-3-4-12(17)11(16)7-9/h3-4,7-8H,5-6,17H2,1-2H3
InChIKeyBUDWUFYJHGLWEV-UHFFFAOYSA-N
XLogP2.67
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.67
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
(3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802620
(4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 114671119
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone
CID 114641638
(4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669775
(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669787
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107967806
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115804288
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone
CID 115802696
(4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114671126
(3-bromo-4-chlorophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114642070
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methylpyrimidin-2-yl)methanone
CID 114642102

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The IUPAC name of (4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone (CID 114669776) is (4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone.
What is the SMILES notation for (4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The canonical SMILES for (4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone is CN(C)CCn1ncc(Br)c1C(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of (4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The InChIKey is BUDWUFYJHGLWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN4O/c1-19(2)5-6-20-13(10(15)8-18-20)14(21)9-3-4-12(17)11(16)7-9/h3-4,7-8H,5-6,17H2,1-2H3.
What are the key properties of (4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone has a molecular weight of 371.67 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone is sourced from PubChem (CID 114669776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).