1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride

C10H7Cl2N3O4S — CID 63746853

IUPAC1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride
SMILESO=[N+]([O-])c1cccc(Cl)c1Cn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C10H7Cl2N3O4S/c11-9-2-1-3-10(15(16)17)8(9)6-14-5-7(4-13-14)20(12,18)19/h1-5H,6H2
InChIKeyMXKGAIJRWMNCNS-UHFFFAOYSA-N
MW336.16 g/mol
LogP2.42
Rot. Bonds4

About 1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride

1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride (PubChem CID 63746853) has the molecular formula C10H7Cl2N3O4S and a molecular weight of 336.16 g/mol. Its IUPAC name is 1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride
PubChem CID63746853
Molecular FormulaC10H7Cl2N3O4S
Molecular Weight336.16 g/mol
Exact Mass334.95
IUPAC Name1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride
SMILESO=[N+]([O-])c1cccc(Cl)c1Cn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C10H7Cl2N3O4S/c11-9-2-1-3-10(15(16)17)8(9)6-14-5-7(4-13-14)20(12,18)19/h1-5H,6H2
InChIKeyMXKGAIJRWMNCNS-UHFFFAOYSA-N
XLogP2.42
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride (CID 63746853) is 1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride is O=[N+]([O-])c1cccc(Cl)c1Cn1cc(S(=O)(=O)Cl)cn1.
What is the InChIKey of 1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride?
The InChIKey is MXKGAIJRWMNCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O4S/c11-9-2-1-3-10(15(16)17)8(9)6-14-5-7(4-13-14)20(12,18)19/h1-5H,6H2.
What are the key properties of 1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride?
1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride has a molecular weight of 336.16 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 63746853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).