3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide

C22H25N5O3S — CID 71682300

IUPAC3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide
SMILESCCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(CC(C)C)c1
InChIInChI=1S/C22H25N5O3S/c1-4-30-21-10-19-20(9-18(21)16-11-24-27(13-16)12-14(2)3)25-26-22(19)15-6-5-7-17(8-15)31(23,28)29/h5-11,13-14H,4,12H2,1-3H3,(H,25,26)(H2,23,28,29)
InChIKeyDCQJOTPFAGUJNC-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.80
Rot. Bonds7

About 3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide

3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide (PubChem CID 71682300) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide
PubChem CID71682300
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide
SMILESCCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(CC(C)C)c1
InChIInChI=1S/C22H25N5O3S/c1-4-30-21-10-19-20(9-18(21)16-11-24-27(13-16)12-14(2)3)25-26-22(19)15-6-5-7-17(8-15)31(23,28)29/h5-11,13-14H,4,12H2,1-3H3,(H,25,26)(H2,23,28,29)
InChIKeyDCQJOTPFAGUJNC-UHFFFAOYSA-N
XLogP3.80
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide?
The IUPAC name of 3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide (CID 71682300) is 3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide is CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(CC(C)C)c1.
What is the InChIKey of 3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide?
The InChIKey is DCQJOTPFAGUJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-30-21-10-19-20(9-18(21)16-11-24-27(13-16)12-14(2)3)25-26-22(19)15-6-5-7-17(8-15)31(23,28)29/h5-11,13-14H,4,12H2,1-3H3,(H,25,26)(H2,23,28,29).
What are the key properties of 3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide?
3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide has a molecular weight of 439.54 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxy-6-[1-(2-methylpropyl)pyrazol-4-yl]-1H-indazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 71682300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).