propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate

C23H24N4O4S — CID 11561519

IUPACpropan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate
SMILESCCc1nn(C(=O)OC(C)C)c2cc(-c3ccnn3-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIInChI=1S/C23H24N4O4S/c1-5-20-19-11-6-16(14-22(19)27(25-20)23(28)31-15(2)3)21-12-13-24-26(21)17-7-9-18(10-8-17)32(4,29)30/h6-15H,5H2,1-4H3
InChIKeyWNUNEVBYPVCWOD-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.25
Rot. Bonds5

About propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate

propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate (PubChem CID 11561519) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate
PubChem CID11561519
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Namepropan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate
SMILESCCc1nn(C(=O)OC(C)C)c2cc(-c3ccnn3-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIInChI=1S/C23H24N4O4S/c1-5-20-19-11-6-16(14-22(19)27(25-20)23(28)31-15(2)3)21-12-13-24-26(21)17-7-9-18(10-8-17)32(4,29)30/h6-15H,5H2,1-4H3
InChIKeyWNUNEVBYPVCWOD-UHFFFAOYSA-N
XLogP4.25
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate?
The IUPAC name of propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate (CID 11561519) is propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate?
The canonical SMILES for propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate is CCc1nn(C(=O)OC(C)C)c2cc(-c3ccnn3-c3ccc(S(C)(=O)=O)cc3)ccc12.
What is the InChIKey of propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate?
The InChIKey is WNUNEVBYPVCWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-5-20-19-11-6-16(14-22(19)27(25-20)23(28)31-15(2)3)21-12-13-24-26(21)17-7-9-18(10-8-17)32(4,29)30/h6-15H,5H2,1-4H3.
What are the key properties of propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate?
propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate has a molecular weight of 452.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-ethyl-6-[2-(4-methylsulfonylphenyl)pyrazol-3-yl]indazole-1-carboxylate is sourced from PubChem (CID 11561519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).