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

C14H14BrCl2N3O — CID 115802753

IUPAC(3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C14H14BrCl2N3O/c1-19(2)6-7-20-13(11(16)8-18-20)14(21)9-4-3-5-10(15)12(9)17/h3-5,8H,6-7H2,1-2H3
InChIKeyXPWVXXNYZWDAIB-UHFFFAOYSA-N
MW391.10 g/mol
LogP3.74
Rot. Bonds5

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

(3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone (PubChem CID 115802753) has the molecular formula C14H14BrCl2N3O and a molecular weight of 391.10 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
PubChem CID115802753
Molecular FormulaC14H14BrCl2N3O
Molecular Weight391.10 g/mol
Exact Mass388.97
IUPAC Name(3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C14H14BrCl2N3O/c1-19(2)6-7-20-13(11(16)8-18-20)14(21)9-4-3-5-10(15)12(9)17/h3-5,8H,6-7H2,1-2H3
InChIKeyXPWVXXNYZWDAIB-UHFFFAOYSA-N
XLogP3.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815340
[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]-(2-methyl-3-pyridinyl)methanone
CID 105129674
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone
CID 115802609
2-(2-bromophenyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethanone
CID 114639901
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-chloro-4-methylphenyl)methanone
CID 106865161
(3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802620
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115804165
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone
CID 114639991
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone
CID 115804085
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone
CID 115802696
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone
CID 102923235

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The IUPAC name of (3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone (CID 115802753) is (3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone.
What is the SMILES notation for (3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The canonical SMILES for (3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone is CN(C)CCn1ncc(Cl)c1C(=O)c1cccc(Br)c1Cl.
What is the InChIKey of (3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The InChIKey is XPWVXXNYZWDAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2N3O/c1-19(2)6-7-20-13(11(16)8-18-20)14(21)9-4-3-5-10(15)12(9)17/h3-5,8H,6-7H2,1-2H3.
What are the key properties of (3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
(3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone has a molecular weight of 391.10 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone is sourced from PubChem (CID 115802753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).