3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride

C9H10ClN5O5S — CID 82914246

IUPAC3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
SMILESCC(C)c1nc(Cn2cc(S(=O)(=O)Cl)c([N+](=O)[O-])n2)no1
InChIInChI=1S/C9H10ClN5O5S/c1-5(2)9-11-7(13-20-9)4-14-3-6(21(10,18)19)8(12-14)15(16)17/h3,5H,4H2,1-2H3
InChIKeyYWFYEHSDDAFCKH-UHFFFAOYSA-N
MW335.73 g/mol
LogP1.27
Rot. Bonds5

About 3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride

3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride (PubChem CID 82914246) has the molecular formula C9H10ClN5O5S and a molecular weight of 335.73 g/mol. Its IUPAC name is 3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
PubChem CID82914246
Molecular FormulaC9H10ClN5O5S
Molecular Weight335.73 g/mol
Exact Mass335.01
IUPAC Name3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
SMILESCC(C)c1nc(Cn2cc(S(=O)(=O)Cl)c([N+](=O)[O-])n2)no1
InChIInChI=1S/C9H10ClN5O5S/c1-5(2)9-11-7(13-20-9)4-14-3-6(21(10,18)19)8(12-14)15(16)17/h3,5H,4H2,1-2H3
InChIKeyYWFYEHSDDAFCKH-UHFFFAOYSA-N
XLogP1.27
TPSA134.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride (CID 82914246) is 3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride is CC(C)c1nc(Cn2cc(S(=O)(=O)Cl)c([N+](=O)[O-])n2)no1.
What is the InChIKey of 3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride?
The InChIKey is YWFYEHSDDAFCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O5S/c1-5(2)9-11-7(13-20-9)4-14-3-6(21(10,18)19)8(12-14)15(16)17/h3,5H,4H2,1-2H3.
What are the key properties of 3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride?
3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride has a molecular weight of 335.73 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82914246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).