4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C20H21N5O3S — CID 100831323

IUPAC4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCCn1nccc1[C@@H]1CC(c2cccc(O)c2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21N5O3S/c1-2-24-19(10-11-22-24)20-13-18(14-4-3-5-16(26)12-14)23-25(20)15-6-8-17(9-7-15)29(21,27)28/h3-12,20,26H,2,13H2,1H3,(H2,21,27,28)/t20-/m0/s1
InChIKeyJETCSFKRNKEELQ-FQEVSTJZSA-N
MW411.49 g/mol
LogP2.61
Rot. Bonds5

About 4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 100831323) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID100831323
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCCn1nccc1[C@@H]1CC(c2cccc(O)c2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21N5O3S/c1-2-24-19(10-11-22-24)20-13-18(14-4-3-5-16(26)12-14)23-25(20)15-6-8-17(9-7-15)29(21,27)28/h3-12,20,26H,2,13H2,1H3,(H2,21,27,28)/t20-/m0/s1
InChIKeyJETCSFKRNKEELQ-FQEVSTJZSA-N
XLogP2.61
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 100831323) is 4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is CCn1nccc1[C@@H]1CC(c2cccc(O)c2)=NN1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is JETCSFKRNKEELQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-2-24-19(10-11-22-24)20-13-18(14-4-3-5-16(26)12-14)23-25(20)15-6-8-17(9-7-15)29(21,27)28/h3-12,20,26H,2,13H2,1H3,(H2,21,27,28)/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 411.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-ethylpyrazol-3-yl)-5-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 100831323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).