(2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone

C12H11BrN2O — CID 114963931

IUPAC(2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone
SMILESCc1ccc(Br)c(C(=O)c2cnn(C)c2)c1
InChIInChI=1S/C12H11BrN2O/c1-8-3-4-11(13)10(5-8)12(16)9-6-14-15(2)7-9/h3-7H,1-2H3
InChIKeyGZODOIJZNVFHGL-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.72
Rot. Bonds2

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

(2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone (PubChem CID 114963931) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone
PubChem CID114963931
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name(2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone
SMILESCc1ccc(Br)c(C(=O)c2cnn(C)c2)c1
InChIInChI=1S/C12H11BrN2O/c1-8-3-4-11(13)10(5-8)12(16)9-6-14-15(2)7-9/h3-7H,1-2H3
InChIKeyGZODOIJZNVFHGL-UHFFFAOYSA-N
XLogP2.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone
CID 114963954
N-(2-bromo-5-methylphenyl)-1-methylpyrazole-4-carboxamide
CID 82757494
(4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 106761787
(4-bromo-2-chlorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 43805096
(2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone
CID 114963862
(2-bromo-5-methylphenyl)-(5-fluoro-3-pyridinyl)methanone
CID 114963527
(4-aminophenyl)-(2-bromo-5-methylphenyl)methanone
CID 81117835
(2,6-dimethyl-3-pyridinyl)-(1-methylpyrazol-4-yl)methanone
CID 105082299
(1-methylpyrazol-4-yl)-(2-methylthiophen-3-yl)methanone
CID 102830803
(2-bromo-5-methylphenyl)-(1-methylindol-3-yl)methanone
CID 81111128
(2-bromo-5-methylphenyl)-(2-propylpyrazol-3-yl)methanone
CID 114972270
(2-bromo-5-methylphenyl)-(4-tert-butylphenyl)methanone
CID 81110791

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone (CID 114963931) is (2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone is Cc1ccc(Br)c(C(=O)c2cnn(C)c2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone?
The InChIKey is GZODOIJZNVFHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-8-3-4-11(13)10(5-8)12(16)9-6-14-15(2)7-9/h3-7H,1-2H3.
What are the key properties of (2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone?
(2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone has a molecular weight of 279.14 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 114963931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).