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

C15H17BrClN3O — CID 115802620

IUPAC(3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
SMILESCc1ccc(C(=O)c2c(Cl)cnn2CCN(C)C)cc1Br
InChIInChI=1S/C15H17BrClN3O/c1-10-4-5-11(8-12(10)16)15(21)14-13(17)9-18-20(14)7-6-19(2)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyNJFWIVUNRHGZLB-UHFFFAOYSA-N
MW370.68 g/mol
LogP3.40
Rot. Bonds5

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

(3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone (PubChem CID 115802620) has the molecular formula C15H17BrClN3O and a molecular weight of 370.68 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
PubChem CID115802620
Molecular FormulaC15H17BrClN3O
Molecular Weight370.68 g/mol
Exact Mass369.02
IUPAC Name(3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
SMILESCc1ccc(C(=O)c2c(Cl)cnn2CCN(C)C)cc1Br
InChIInChI=1S/C15H17BrClN3O/c1-10-4-5-11(8-12(10)16)15(21)14-13(17)9-18-20(14)7-6-19(2)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyNJFWIVUNRHGZLB-UHFFFAOYSA-N
XLogP3.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.68
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone
CID 115802696
(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669776
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone
CID 102923235
(3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802753
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-chloro-4-methylphenyl)methanone
CID 106865161
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone
CID 115802609
(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669787
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-fluoro-2-pyridinyl)methanone
CID 114641499
2-(2-bromophenyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethanone
CID 114639901
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 105129674

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone (CID 115802620) is (3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone is Cc1ccc(C(=O)c2c(Cl)cnn2CCN(C)C)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The InChIKey is NJFWIVUNRHGZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClN3O/c1-10-4-5-11(8-12(10)16)15(21)14-13(17)9-18-20(14)7-6-19(2)3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of (3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
(3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone has a molecular weight of 370.68 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone is sourced from PubChem (CID 115802620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).