2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride

C46H37ClN8O6S4 — CID 161059010

IUPAC2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(-c2ccccn2)s1.O=S(=O)(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O.Oc1ccccc1C1CC(c2cccnc2)=NN1
InChIInChI=1S/C23H18N4O3S2.C14H13N3O.C9H6ClNO2S2/c28-21-9-2-1-7-17(21)20-14-19(16-6-5-12-24-15-16)26-27(20)32(29,30)23-11-10-22(31-23)18-8-3-4-13-25-18;18-14-6-2-1-5-11(14)13-8-12(16-17-13)10-4-3-7-15-9-10;10-15(12,13)9-5-4-8(14-9)7-3-1-2-6-11-7/h1-13,15,20,28H,14H2;1-7,9,13,17-18H,8H2;1-6H
InChIKeyUDDKZRBPFXWIDB-UHFFFAOYSA-N
MW961.57 g/mol
LogP9.41
Rot. Bonds9

About 2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride

2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride (PubChem CID 161059010) has the molecular formula C46H37ClN8O6S4 and a molecular weight of 961.57 g/mol. Its IUPAC name is 2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride
PubChem CID161059010
Molecular FormulaC46H37ClN8O6S4
Molecular Weight961.57 g/mol
Exact Mass960.14
IUPAC Name2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(-c2ccccn2)s1.O=S(=O)(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O.Oc1ccccc1C1CC(c2cccnc2)=NN1
InChIInChI=1S/C23H18N4O3S2.C14H13N3O.C9H6ClNO2S2/c28-21-9-2-1-7-17(21)20-14-19(16-6-5-12-24-15-16)26-27(20)32(29,30)23-11-10-22(31-23)18-8-3-4-13-25-18;18-14-6-2-1-5-11(14)13-8-12(16-17-13)10-4-3-7-15-9-10;10-15(12,13)9-5-4-8(14-9)7-3-1-2-6-11-7/h1-13,15,20,28H,14H2;1-7,9,13,17-18H,8H2;1-6H
InChIKeyUDDKZRBPFXWIDB-UHFFFAOYSA-N
XLogP9.41
TPSA200.29 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.57
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride?
The IUPAC name of 2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride (CID 161059010) is 2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride.
What is the SMILES notation for 2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride?
The canonical SMILES for 2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride is O=S(=O)(Cl)c1ccc(-c2ccccn2)s1.O=S(=O)(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O.Oc1ccccc1C1CC(c2cccnc2)=NN1.
What is the InChIKey of 2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride?
The InChIKey is UDDKZRBPFXWIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S2.C14H13N3O.C9H6ClNO2S2/c28-21-9-2-1-7-17(21)20-14-19(16-6-5-12-24-15-16)26-27(20)32(29,30)23-11-10-22(31-23)18-8-3-4-13-25-18;18-14-6-2-1-5-11(14)13-8-12(16-17-13)10-4-3-7-15-9-10;10-15(12,13)9-5-4-8(14-9)7-3-1-2-6-11-7/h1-13,15,20,28H,14H2;1-7,9,13,17-18H,8H2;1-6H.
What are the key properties of 2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride?
2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride has a molecular weight of 961.57 g/mol, XLogP of 9.41, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;2-[5-pyridin-3-yl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydropyrazol-3-yl]phenol;5-pyridin-2-ylthiophene-2-sulfonyl chloride is sourced from PubChem (CID 161059010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).