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

C13H14BrClN4O — CID 114641638

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)c1ccc(Cl)cn1
InChIInChI=1S/C13H14BrClN4O/c1-18(2)5-6-19-12(10(14)8-17-19)13(20)11-4-3-9(15)7-16-11/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJRSXCVPIBGXAMD-UHFFFAOYSA-N
MW357.64 g/mol
LogP2.49
Rot. Bonds5

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

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone (PubChem CID 114641638) has the molecular formula C13H14BrClN4O and a molecular weight of 357.64 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone
PubChem CID114641638
Molecular FormulaC13H14BrClN4O
Molecular Weight357.64 g/mol
Exact Mass356.00
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)c1ccc(Cl)cn1
InChIInChI=1S/C13H14BrClN4O/c1-18(2)5-6-19-12(10(14)8-17-19)13(20)11-4-3-9(15)7-16-11/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJRSXCVPIBGXAMD-UHFFFAOYSA-N
XLogP2.49
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-pyridinyl)methanone
CID 114641629
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-fluoro-2-pyridinyl)methanone
CID 114641499
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methylpyrimidin-2-yl)methanone
CID 114642102
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone
CID 115804085
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115804288
(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669776
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1H-imidazol-2-yl)methanone
CID 114641669
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-2-pyridinyl)methanone
CID 114639608
[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]-(2,3-difluorophenyl)methanone
CID 115804165
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 105130468

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone (CID 114641638) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone is CN(C)CCn1ncc(Br)c1C(=O)c1ccc(Cl)cn1.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone?
The InChIKey is JRSXCVPIBGXAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4O/c1-18(2)5-6-19-12(10(14)8-17-19)13(20)11-4-3-9(15)7-16-11/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone has a molecular weight of 357.64 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone is sourced from PubChem (CID 114641638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).