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

C12H11BrN2O — CID 114963954

IUPAC(5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)c1cnn(C)c1
InChIInChI=1S/C12H11BrN2O/c1-8-3-4-10(13)5-11(8)12(16)9-6-14-15(2)7-9/h3-7H,1-2H3
InChIKeyXQBZETDBMDONIY-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.72
Rot. Bonds2

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

(5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone (PubChem CID 114963954) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone
PubChem CID114963954
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name(5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)c1cnn(C)c1
InChIInChI=1S/C12H11BrN2O/c1-8-3-4-10(13)5-11(8)12(16)9-6-14-15(2)7-9/h3-7H,1-2H3
InChIKeyXQBZETDBMDONIY-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

(4-bromo-2-chlorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 43805096
(2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone
CID 114963931
4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 65306190
(2-fluoro-3-methylphenyl)-(1-methylpyrazol-4-yl)methanone
CID 114963984
(2,6-dimethyl-3-pyridinyl)-(1-methylpyrazol-4-yl)methanone
CID 105082299
(1-methylpyrazol-4-yl)-(2-methylthiophen-3-yl)methanone
CID 102830803
(6-bromonaphthalen-2-yl)-(4-methyl-3-pyridinyl)methanone
CID 115781346
(5-bromo-2-methylphenyl)-(4-tert-butylphenyl)methanone
CID 65306382
N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 82703356
(3-fluoro-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone
CID 79704305
(5-bromo-2-methylphenyl)-(4-ethylphenyl)methanone
CID 65306723
(2-amino-5-methoxyphenyl)-(1-methylpyrazol-4-yl)methanone
CID 116602543

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone (CID 114963954) is (5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone is Cc1ccc(Br)cc1C(=O)c1cnn(C)c1.
What is the InChIKey of (5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone?
The InChIKey is XQBZETDBMDONIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-8-3-4-10(13)5-11(8)12(16)9-6-14-15(2)7-9/h3-7H,1-2H3.
What are the key properties of (5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone?
(5-bromo-2-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 (5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 114963954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).