5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride

C7H6ClIN2O3S2 — CID 174515636

IUPAC5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1ccc(-n2cc(I)cn2)s1
InChIInChI=1S/C7H5IN2O3S2.ClH/c8-5-3-9-10(4-5)6-1-2-7(14-6)15(11,12)13;/h1-4H,(H,11,12,13);1H
InChIKeyJBNFBFYQIFSJTH-UHFFFAOYSA-N
MW392.63 g/mol
LogP2.21
Rot. Bonds2

About 5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride

5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride (PubChem CID 174515636) has the molecular formula C7H6ClIN2O3S2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride
PubChem CID174515636
Molecular FormulaC7H6ClIN2O3S2
Molecular Weight392.63 g/mol
Exact Mass391.86
IUPAC Name5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1ccc(-n2cc(I)cn2)s1
InChIInChI=1S/C7H5IN2O3S2.ClH/c8-5-3-9-10(4-5)6-1-2-7(14-6)15(11,12)13;/h1-4H,(H,11,12,13);1H
InChIKeyJBNFBFYQIFSJTH-UHFFFAOYSA-N
XLogP2.21
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-Pyrazol-1-ylthiophene-2-thiol
CID 70532458
4-Iodo-1-(5-iodothiophen-2-yl)pyrazole
CID 70864816
1-(5-Iodothiophen-2-yl)-4-methylpyrazole
CID 70864848
5-(4-Iodopyrazol-1-yl)thiophene-2-sulfonyl chloride
CID 87432155
5-Pyrazol-1-ylthiophene-2-sulfonic acid
CID 87634089
4-Chloro-1-(5-iodothiophen-2-yl)pyrazole
CID 163539682
5-(4-Methylpyrazol-1-yl)thiophene-2-sulfonyl chloride
CID 52952713
5-Iodo-1-(5-iodothiophen-2-yl)pyrazole
CID 53310194
(1-(Thiophen-2-yl)-1H-pyrazol-4-yl)boronic acid
CID 66521616
(5-(1H-Pyrazol-1-yl)thiophen-2-yl)boronic acid
CID 133634703
5-(4-Iodopyrazol-1-yl)thiophene-2-sulfonic acid
CID 174515637

Frequently Asked Questions

What is the IUPAC name of 5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride?
The IUPAC name of 5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride (CID 174515636) is 5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride.
What is the SMILES notation for 5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride?
The canonical SMILES for 5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride is Cl.O=S(=O)(O)c1ccc(-n2cc(I)cn2)s1.
What is the InChIKey of 5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride?
The InChIKey is JBNFBFYQIFSJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IN2O3S2.ClH/c8-5-3-9-10(4-5)6-1-2-7(14-6)15(11,12)13;/h1-4H,(H,11,12,13);1H.
What are the key properties of 5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride?
5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride has a molecular weight of 392.63 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodopyrazol-1-yl)thiophene-2-sulfonic acid;hydrochloride is sourced from PubChem (CID 174515636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).