4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide

C9H13ClN4O2S — CID 106150633

IUPAC4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)NCCCCC#N
InChIInChI=1S/C9H13ClN4O2S/c1-14-9(8(10)7-12-14)17(15,16)13-6-4-2-3-5-11/h7,13H,2-4,6H2,1H3
InChIKeyNDBDCNJFCCKZGZ-UHFFFAOYSA-N
MW276.75 g/mol
LogP1.05
Rot. Bonds6

About 4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide

4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide (PubChem CID 106150633) has the molecular formula C9H13ClN4O2S and a molecular weight of 276.75 g/mol. Its IUPAC name is 4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide
PubChem CID106150633
Molecular FormulaC9H13ClN4O2S
Molecular Weight276.75 g/mol
Exact Mass276.04
IUPAC Name4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)NCCCCC#N
InChIInChI=1S/C9H13ClN4O2S/c1-14-9(8(10)7-12-14)17(15,16)13-6-4-2-3-5-11/h7,13H,2-4,6H2,1H3
InChIKeyNDBDCNJFCCKZGZ-UHFFFAOYSA-N
XLogP1.05
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-iodoethyl)-1-methylpyrazole-5-sulfonamide
CID 106316125
4-chloro-N-[2-(2-methoxyethylamino)ethyl]-1-methylpyrazole-5-sulfonamide
CID 114172502
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150690
N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316093
6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid
CID 106314106
4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide
CID 114150470
4-chloro-N-(2-cyclopropyl-2-hydroxyethyl)-1-methylpyrazole-5-sulfonamide
CID 114150458
4-chloro-N-(5-chloro-2,2-dimethylpentyl)-1-methylpyrazole-5-sulfonamide
CID 114172640
methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate
CID 114172625
4-chloro-N-[(2S)-1-hydroxypropan-2-yl]-1-methylpyrazole-5-sulfonamide
CID 106150769
4-chloro-1-methyl-N-(2-pyrrolidin-2-ylethyl)pyrazole-5-sulfonamide
CID 106315491
4-chloro-N-(4-cyanophenyl)-1-methylpyrazole-5-sulfonamide
CID 106139096

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide?
The IUPAC name of 4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide (CID 106150633) is 4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for 4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for 4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide is Cn1ncc(Cl)c1S(=O)(=O)NCCCCC#N.
What is the InChIKey of 4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide?
The InChIKey is NDBDCNJFCCKZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2S/c1-14-9(8(10)7-12-14)17(15,16)13-6-4-2-3-5-11/h7,13H,2-4,6H2,1H3.
What are the key properties of 4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide?
4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide has a molecular weight of 276.75 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 106150633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).