1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride

C8H8ClN5O4S — CID 82914301

IUPAC1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride
SMILESO=[N+]([O-])c1nn(CCn2ccnc2)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H8ClN5O4S/c9-19(17,18)7-5-13(11-8(7)14(15)16)4-3-12-2-1-10-6-12/h1-2,5-6H,3-4H2
InChIKeyMGLLIXGJGRVDPJ-UHFFFAOYSA-N
MW305.70 g/mol
LogP0.62
Rot. Bonds5

About 1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride

1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride (PubChem CID 82914301) has the molecular formula C8H8ClN5O4S and a molecular weight of 305.70 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride
PubChem CID82914301
Molecular FormulaC8H8ClN5O4S
Molecular Weight305.70 g/mol
Exact Mass305.00
IUPAC Name1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride
SMILESO=[N+]([O-])c1nn(CCn2ccnc2)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H8ClN5O4S/c9-19(17,18)7-5-13(11-8(7)14(15)16)4-3-12-2-1-10-6-12/h1-2,5-6H,3-4H2
InChIKeyMGLLIXGJGRVDPJ-UHFFFAOYSA-N
XLogP0.62
TPSA112.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride
CID 82914832
3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride
CID 115371411
6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid
CID 113296462
3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride
CID 113296457
1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914828
1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914911
3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
CID 82914246
3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride
CID 115371363
1-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371415
1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371433
N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
CID 112685068
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride (CID 82914301) is 1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride is O=[N+]([O-])c1nn(CCn2ccnc2)cc1S(=O)(=O)Cl.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride?
The InChIKey is MGLLIXGJGRVDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O4S/c9-19(17,18)7-5-13(11-8(7)14(15)16)4-3-12-2-1-10-6-12/h1-2,5-6H,3-4H2.
What are the key properties of 1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride?
1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride has a molecular weight of 305.70 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82914301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).