2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide

C19H23ClN6O4S — CID 134599464

IUPAC2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C)n2)nc1Cl
InChIInChI=1S/C19H23ClN6O4S/c1-12-14(10-25(5)22-12)31(28,29)24-18(27)13-6-7-15(21-17(13)20)26-9-8-16(23-26)30-11-19(2,3)4/h6-10H,11H2,1-5H3,(H,24,27)
InChIKeyICTHWNJDKGDZAA-UHFFFAOYSA-N
MW466.95 g/mol
LogP2.51
Rot. Bonds6

About 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide

2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide (PubChem CID 134599464) has the molecular formula C19H23ClN6O4S and a molecular weight of 466.95 g/mol. Its IUPAC name is 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide
PubChem CID134599464
Molecular FormulaC19H23ClN6O4S
Molecular Weight466.95 g/mol
Exact Mass466.12
IUPAC Name2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C)n2)nc1Cl
InChIInChI=1S/C19H23ClN6O4S/c1-12-14(10-25(5)22-12)31(28,29)24-18(27)13-6-7-15(21-17(13)20)26-9-8-16(23-26)30-11-19(2,3)4/h6-10H,11H2,1-5H3,(H,24,27)
InChIKeyICTHWNJDKGDZAA-UHFFFAOYSA-N
XLogP2.51
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide (CID 134599464) is 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C)n2)nc1Cl.
What is the InChIKey of 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide?
The InChIKey is ICTHWNJDKGDZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O4S/c1-12-14(10-25(5)22-12)31(28,29)24-18(27)13-6-7-15(21-17(13)20)26-9-8-16(23-26)30-11-19(2,3)4/h6-10H,11H2,1-5H3,(H,24,27).
What are the key properties of 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide?
2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide has a molecular weight of 466.95 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide is sourced from PubChem (CID 134599464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).