4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride

C14H17BrClN5O2 — CID 19264241

IUPAC4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
SMILESCc1nn(Cn2ccc(C(=O)NCCCC(=O)Cl)n2)c(C)c1Br
InChIInChI=1S/C14H17BrClN5O2/c1-9-13(15)10(2)21(18-9)8-20-7-5-11(19-20)14(23)17-6-3-4-12(16)22/h5,7H,3-4,6,8H2,1-2H3,(H,17,23)
InChIKeyWUEHXGJVNSPGHQ-UHFFFAOYSA-N
MW402.68 g/mol
LogP2.24
Rot. Bonds7

About 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride

4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride (PubChem CID 19264241) has the molecular formula C14H17BrClN5O2 and a molecular weight of 402.68 g/mol. Its IUPAC name is 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride.

Molecular Properties

Compound Name4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
PubChem CID19264241
Molecular FormulaC14H17BrClN5O2
Molecular Weight402.68 g/mol
Exact Mass401.03
IUPAC Name4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
SMILESCc1nn(Cn2ccc(C(=O)NCCCC(=O)Cl)n2)c(C)c1Br
InChIInChI=1S/C14H17BrClN5O2/c1-9-13(15)10(2)21(18-9)8-20-7-5-11(19-20)14(23)17-6-3-4-12(16)22/h5,7H,3-4,6,8H2,1-2H3,(H,17,23)
InChIKeyWUEHXGJVNSPGHQ-UHFFFAOYSA-N
XLogP2.24
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride 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

4-[[1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19272028
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide
CID 19264186
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19264318
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide
CID 35327322
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282907
N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19264401
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19264437
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide
CID 35327288
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19264280
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
CID 19264288
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 35327127
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
CID 19337746

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride?
The IUPAC name of 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride (CID 19264241) is 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride.
What is the SMILES notation for 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride?
The canonical SMILES for 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride is Cc1nn(Cn2ccc(C(=O)NCCCC(=O)Cl)n2)c(C)c1Br.
What is the InChIKey of 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride?
The InChIKey is WUEHXGJVNSPGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN5O2/c1-9-13(15)10(2)21(18-9)8-20-7-5-11(19-20)14(23)17-6-3-4-12(16)22/h5,7H,3-4,6,8H2,1-2H3,(H,17,23).
What are the key properties of 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride?
4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride has a molecular weight of 402.68 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride is sourced from PubChem (CID 19264241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).