2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol

C20H15N5O3S3 — CID 59463112

IUPAC2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol
SMILESO=S(=O)(c1ccc(-c2csnn2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C20H15N5O3S3/c26-18-6-2-1-5-14(18)17-10-15(13-4-3-9-21-11-13)23-25(17)31(27,28)20-8-7-19(30-20)16-12-29-24-22-16/h1-9,11-12,17,26H,10H2
InChIKeyOUSXEUYXCMIANQ-UHFFFAOYSA-N
MW469.57 g/mol
LogP3.91
Rot. Bonds5

About 2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol

2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 59463112) has the molecular formula C20H15N5O3S3 and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol
PubChem CID59463112
Molecular FormulaC20H15N5O3S3
Molecular Weight469.57 g/mol
Exact Mass469.03
IUPAC Name2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol
SMILESO=S(=O)(c1ccc(-c2csnn2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C20H15N5O3S3/c26-18-6-2-1-5-14(18)17-10-15(13-4-3-9-21-11-13)23-25(17)31(27,28)20-8-7-19(30-20)16-12-29-24-22-16/h1-9,11-12,17,26H,10H2
InChIKeyOUSXEUYXCMIANQ-UHFFFAOYSA-N
XLogP3.91
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol (CID 59463112) is 2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol is O=S(=O)(c1ccc(-c2csnn2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of 2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is OUSXEUYXCMIANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S3/c26-18-6-2-1-5-14(18)17-10-15(13-4-3-9-21-11-13)23-25(17)31(27,28)20-8-7-19(30-20)16-12-29-24-22-16/h1-9,11-12,17,26H,10H2.
What are the key properties of 2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol?
2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 469.57 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-pyridin-3-yl-2-[5-(thiadiazol-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 59463112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).