2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone

C14H15BrClN3O — CID 105111793

IUPAC2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone
SMILESCCc1nn(CC)c(CC(=O)c2ccncc2Cl)c1Br
InChIInChI=1S/C14H15BrClN3O/c1-3-11-14(15)12(19(4-2)18-11)7-13(20)9-5-6-17-8-10(9)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNNIICDVTDUCMTD-UHFFFAOYSA-N
MW356.65 g/mol
LogP3.70
Rot. Bonds5

About 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone

2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone (PubChem CID 105111793) has the molecular formula C14H15BrClN3O and a molecular weight of 356.65 g/mol. Its IUPAC name is 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone
PubChem CID105111793
Molecular FormulaC14H15BrClN3O
Molecular Weight356.65 g/mol
Exact Mass355.01
IUPAC Name2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone
SMILESCCc1nn(CC)c(CC(=O)c2ccncc2Cl)c1Br
InChIInChI=1S/C14H15BrClN3O/c1-3-11-14(15)12(19(4-2)18-11)7-13(20)9-5-6-17-8-10(9)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNNIICDVTDUCMTD-UHFFFAOYSA-N
XLogP3.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone?
The IUPAC name of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone (CID 105111793) is 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone.
What is the SMILES notation for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone?
The canonical SMILES for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone is CCc1nn(CC)c(CC(=O)c2ccncc2Cl)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone?
The InChIKey is NNIICDVTDUCMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O/c1-3-11-14(15)12(19(4-2)18-11)7-13(20)9-5-6-17-8-10(9)16/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone?
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone has a molecular weight of 356.65 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone is sourced from PubChem (CID 105111793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).