4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride

C10H13BrClN3O2 — CID 19480401

IUPAC4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride
SMILESCc1nn(C)c(C(=O)NCCCC(=O)Cl)c1Br
InChIInChI=1S/C10H13BrClN3O2/c1-6-8(11)9(15(2)14-6)10(17)13-5-3-4-7(12)16/h3-5H2,1-2H3,(H,13,17)
InChIKeyFOBCZBRGRONDON-UHFFFAOYSA-N
MW322.59 g/mol
LogP1.77
Rot. Bonds5

About 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride

4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride (PubChem CID 19480401) has the molecular formula C10H13BrClN3O2 and a molecular weight of 322.59 g/mol. Its IUPAC name is 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride.

Molecular Properties

Compound Name4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride
PubChem CID19480401
Molecular FormulaC10H13BrClN3O2
Molecular Weight322.59 g/mol
Exact Mass320.99
IUPAC Name4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride
SMILESCc1nn(C)c(C(=O)NCCCC(=O)Cl)c1Br
InChIInChI=1S/C10H13BrClN3O2/c1-6-8(11)9(15(2)14-6)10(17)13-5-3-4-7(12)16/h3-5H2,1-2H3,(H,13,17)
InChIKeyFOBCZBRGRONDON-UHFFFAOYSA-N
XLogP1.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480388
4-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19480524
4-bromo-1,3-dimethyl-N-[3-(5-methylpyrazol-1-yl)propyl]pyrazole-5-carboxamide
CID 19480499
4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19268221
4-[(1,5-dimethylpyrazole-3-carbonyl)amino]butanoyl chloride
CID 19279626
4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19264241
4-[(1,5-dimethylpyrazole-4-carbonyl)amino]butanoyl chloride
CID 19473967
4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide
CID 19476881
4-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19476931
4-bromo-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19480556
4-chloro-N-(3-ethoxypropyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19477120
N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480862

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride?
The IUPAC name of 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride (CID 19480401) is 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride.
What is the SMILES notation for 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride?
The canonical SMILES for 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride is Cc1nn(C)c(C(=O)NCCCC(=O)Cl)c1Br.
What is the InChIKey of 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride?
The InChIKey is FOBCZBRGRONDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN3O2/c1-6-8(11)9(15(2)14-6)10(17)13-5-3-4-7(12)16/h3-5H2,1-2H3,(H,13,17).
What are the key properties of 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride?
4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride has a molecular weight of 322.59 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride is sourced from PubChem (CID 19480401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).