[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone

C13H18BrN5O — CID 105130468

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)c2c(Br)cnn2CCN(C)C)cnn1C
InChIInChI=1S/C13H18BrN5O/c1-9-10(7-15-18(9)4)13(20)12-11(14)8-16-19(12)6-5-17(2)3/h7-8H,5-6H2,1-4H3
InChIKeyBYQYWTUGGBBLIZ-UHFFFAOYSA-N
MW340.23 g/mol
LogP1.48
Rot. Bonds5

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

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone (PubChem CID 105130468) has the molecular formula C13H18BrN5O and a molecular weight of 340.23 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone
PubChem CID105130468
Molecular FormulaC13H18BrN5O
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)c2c(Br)cnn2CCN(C)C)cnn1C
InChIInChI=1S/C13H18BrN5O/c1-9-10(7-15-18(9)4)13(20)12-11(14)8-16-19(12)6-5-17(2)3/h7-8H,5-6H2,1-4H3
InChIKeyBYQYWTUGGBBLIZ-UHFFFAOYSA-N
XLogP1.48
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 115804343
[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-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
[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]-(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]-(1-methylcyclopentyl)methanone
CID 115804119
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone
CID 114641638
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one
CID 114639529

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone (CID 105130468) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone is Cc1c(C(=O)c2c(Br)cnn2CCN(C)C)cnn1C.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone?
The InChIKey is BYQYWTUGGBBLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O/c1-9-10(7-15-18(9)4)13(20)12-11(14)8-16-19(12)6-5-17(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone has a molecular weight of 340.23 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 105130468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).