3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride

C12H14Cl2N4O2S — CID 82916491

IUPAC3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride
SMILESCc1ccc(-n2nc(C(C)(C)C)c(S(=O)(=O)Cl)c2Cl)nn1
InChIInChI=1S/C12H14Cl2N4O2S/c1-7-5-6-8(16-15-7)18-11(13)9(21(14,19)20)10(17-18)12(2,3)4/h5-6H,1-4H3
InChIKeyOJTSEANRZMFBQV-UHFFFAOYSA-N
MW349.24 g/mol
LogP2.85
Rot. Bonds2

About 3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride

3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride (PubChem CID 82916491) has the molecular formula C12H14Cl2N4O2S and a molecular weight of 349.24 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride
PubChem CID82916491
Molecular FormulaC12H14Cl2N4O2S
Molecular Weight349.24 g/mol
Exact Mass348.02
IUPAC Name3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride
SMILESCc1ccc(-n2nc(C(C)(C)C)c(S(=O)(=O)Cl)c2Cl)nn1
InChIInChI=1S/C12H14Cl2N4O2S/c1-7-5-6-8(16-15-7)18-11(13)9(21(14,19)20)10(17-18)12(2,3)4/h5-6H,1-4H3
InChIKeyOJTSEANRZMFBQV-UHFFFAOYSA-N
XLogP2.85
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride (CID 82916491) is 3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride is Cc1ccc(-n2nc(C(C)(C)C)c(S(=O)(=O)Cl)c2Cl)nn1.
What is the InChIKey of 3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride?
The InChIKey is OJTSEANRZMFBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O2S/c1-7-5-6-8(16-15-7)18-11(13)9(21(14,19)20)10(17-18)12(2,3)4/h5-6H,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride?
3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride has a molecular weight of 349.24 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-1-(6-methylpyridazin-3-yl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82916491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).