3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

C13H9ClN6O4S — CID 69138664

IUPAC3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cnn(S(=O)(=O)c2ccc(Cl)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C13H9ClN6O4S/c14-9-1-3-10(4-2-9)25(23,24)20-7-8(6-15-20)11(21)5-12(22)13-16-18-19-17-13/h1-7,21H,(H,16,17,18,19)
InChIKeyIGHIZLPRFHPTCS-UHFFFAOYSA-N
MW380.77 g/mol
LogP1.07
Rot. Bonds5

About 3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138664) has the molecular formula C13H9ClN6O4S and a molecular weight of 380.77 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138664
Molecular FormulaC13H9ClN6O4S
Molecular Weight380.77 g/mol
Exact Mass380.01
IUPAC Name3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cnn(S(=O)(=O)c2ccc(Cl)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C13H9ClN6O4S/c14-9-1-3-10(4-2-9)25(23,24)20-7-8(6-15-20)11(21)5-12(22)13-16-18-19-17-13/h1-7,21H,(H,16,17,18,19)
InChIKeyIGHIZLPRFHPTCS-UHFFFAOYSA-N
XLogP1.07
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.77
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138664) is 3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cnn(S(=O)(=O)c2ccc(Cl)cc2)c1)c1nn[nH]n1.
What is the InChIKey of 3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is IGHIZLPRFHPTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6O4S/c14-9-1-3-10(4-2-9)25(23,24)20-7-8(6-15-20)11(21)5-12(22)13-16-18-19-17-13/h1-7,21H,(H,16,17,18,19).
What are the key properties of 3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 380.77 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)sulfonylpyrazol-4-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).