5-methyl-1H-pyrazole-3-carbonyl bromide

C5H5BrN2O — CID 167084964

IUPAC5-methyl-1H-pyrazole-3-carbonyl bromide
SMILESCc1cc(C(=O)Br)n[nH]1
InChIInChI=1S/C5H5BrN2O/c1-3-2-4(5(6)9)8-7-3/h2H,1H3,(H,7,8)
InChIKeyVLRPBGRHHXVHNR-UHFFFAOYSA-N
MW189.01 g/mol
LogP1.25
Rot. Bonds1

About 5-methyl-1H-pyrazole-3-carbonyl bromide

5-methyl-1H-pyrazole-3-carbonyl bromide (PubChem CID 167084964) has the molecular formula C5H5BrN2O and a molecular weight of 189.01 g/mol. Its IUPAC name is 5-methyl-1H-pyrazole-3-carbonyl bromide.

Molecular Properties

Compound Name5-methyl-1H-pyrazole-3-carbonyl bromide
PubChem CID167084964
Molecular FormulaC5H5BrN2O
Molecular Weight189.01 g/mol
Exact Mass187.96
IUPAC Name5-methyl-1H-pyrazole-3-carbonyl bromide
SMILESCc1cc(C(=O)Br)n[nH]1
InChIInChI=1S/C5H5BrN2O/c1-3-2-4(5(6)9)8-7-3/h2H,1H3,(H,7,8)
InChIKeyVLRPBGRHHXVHNR-UHFFFAOYSA-N
XLogP1.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.01
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 5-methyl-1H-pyrazole-3-carbonyl bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,5-dimethyl-1H-pyrazole-3-carbohydrazide
CID 13405305
N-methoxy-5-methyl-1H-pyrazole-3-carboxamide
CID 126988470
N,N',5-trimethyl-1H-pyrazole-3-carbohydrazide
CID 13405307
acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 164570952
N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 112529158
N-(2-fluoroethyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 130978682
(Z)-4-(dimethylamino)-3-(5-methyl-1H-pyrazol-3-yl)but-3-en-2-one
CID 141243311
N-[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamodithioate
CID 135590483
N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 141446683
N-cyclobutyl-5-methyl-1H-pyrazole-3-carboxamide
CID 126857183
5-methyl-N-(5-methyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxamide
CID 47470885
(2R)-3-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 79011182

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-pyrazole-3-carbonyl bromide?
The IUPAC name of 5-methyl-1H-pyrazole-3-carbonyl bromide (CID 167084964) is 5-methyl-1H-pyrazole-3-carbonyl bromide.
What is the SMILES notation for 5-methyl-1H-pyrazole-3-carbonyl bromide?
The canonical SMILES for 5-methyl-1H-pyrazole-3-carbonyl bromide is Cc1cc(C(=O)Br)n[nH]1.
What is the InChIKey of 5-methyl-1H-pyrazole-3-carbonyl bromide?
The InChIKey is VLRPBGRHHXVHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O/c1-3-2-4(5(6)9)8-7-3/h2H,1H3,(H,7,8).
What are the key properties of 5-methyl-1H-pyrazole-3-carbonyl bromide?
5-methyl-1H-pyrazole-3-carbonyl bromide has a molecular weight of 189.01 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-pyrazole-3-carbonyl bromide is sourced from PubChem (CID 167084964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).