(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone

C13H12BrClN2O — CID 115803500

IUPAC(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone
SMILESCCn1ncc(Br)c1C(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C13H12BrClN2O/c1-3-17-12(11(14)7-16-17)13(18)10-6-9(15)5-4-8(10)2/h4-7H,3H2,1-2H3
InChIKeyDXKMRURKUPTOOT-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.86
Rot. Bonds3

About (4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone

(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone (PubChem CID 115803500) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone
PubChem CID115803500
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone
SMILESCCn1ncc(Br)c1C(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C13H12BrClN2O/c1-3-17-12(11(14)7-16-17)13(18)10-6-9(15)5-4-8(10)2/h4-7H,3H2,1-2H3
InChIKeyDXKMRURKUPTOOT-UHFFFAOYSA-N
XLogP3.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-4-chlorophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 107996691
(4-bromo-1-ethylpyrazol-5-yl)-(4-chloro-3-methylphenyl)methanone
CID 115803584
(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-pyridinyl)methanone
CID 114641629
(4-bromo-1-propylpyrazol-5-yl)-(2,4-dichlorophenyl)methanone
CID 115804491
(4-bromo-1-propylpyrazol-5-yl)-(5-fluoro-2-methylphenyl)methanone
CID 114639719
(2-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone
CID 107996757
(3-bromo-4-chlorophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114642070
(5-chloro-2-methylphenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 115810975
(4-bromo-1-ethylpyrazol-5-yl)-(3-fluoro-4-pyridinyl)methanone
CID 114641961
(5-chloro-2-methoxyphenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone
CID 115810197
4-bromo-N-(3,4-dimethylphenyl)-1-ethylpyrazole-5-carboxamide
CID 892389
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,5-dimethylphenyl)methanone
CID 115805999

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone?
The IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone (CID 115803500) is (4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone.
What is the SMILES notation for (4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone?
The canonical SMILES for (4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone is CCn1ncc(Br)c1C(=O)c1cc(Cl)ccc1C.
What is the InChIKey of (4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone?
The InChIKey is DXKMRURKUPTOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c1-3-17-12(11(14)7-16-17)13(18)10-6-9(15)5-4-8(10)2/h4-7H,3H2,1-2H3.
What are the key properties of (4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone?
(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone has a molecular weight of 327.61 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone is sourced from PubChem (CID 115803500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).