(4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone

C7H6BrN5O — CID 114641783

IUPAC(4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone
SMILESCn1ncc(Br)c1C(=O)c1cn[nH]n1
InChIInChI=1S/C7H6BrN5O/c1-13-6(4(8)2-10-13)7(14)5-3-9-12-11-5/h2-3H,1H3,(H,9,11,12)
InChIKeyPONBTFNWRUVHHP-UHFFFAOYSA-N
MW256.06 g/mol
LogP0.53
Rot. Bonds2

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

(4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone (PubChem CID 114641783) has the molecular formula C7H6BrN5O and a molecular weight of 256.06 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone
PubChem CID114641783
Molecular FormulaC7H6BrN5O
Molecular Weight256.06 g/mol
Exact Mass254.98
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone
SMILESCn1ncc(Br)c1C(=O)c1cn[nH]n1
InChIInChI=1S/C7H6BrN5O/c1-13-6(4(8)2-10-13)7(14)5-3-9-12-11-5/h2-3H,1H3,(H,9,11,12)
InChIKeyPONBTFNWRUVHHP-UHFFFAOYSA-N
XLogP0.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-amino-2-pyridinyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114670896
(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methanone
CID 114641496
1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one
CID 114640173
1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one
CID 114639107
(4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone
CID 130576559
(4-bromo-1-methylpyrazol-5-yl)-pyridazin-4-ylmethanone
CID 105135299
(4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone
CID 115814986
(4-bromo-1-methylpyrazol-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 105135353
(4-amino-3-bromophenyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114669784
(4-bromo-1-methylpyrazol-5-yl)-(4-methyl-3-pyridinyl)methanone
CID 114877543
1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
CID 115814816
1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114639523

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone (CID 114641783) is (4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone is Cn1ncc(Br)c1C(=O)c1cn[nH]n1.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone?
The InChIKey is PONBTFNWRUVHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN5O/c1-13-6(4(8)2-10-13)7(14)5-3-9-12-11-5/h2-3H,1H3,(H,9,11,12).
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone?
(4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone has a molecular weight of 256.06 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 114641783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).