4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium

C23H36ClN4O4S+ — CID 159004742

IUPAC4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium
SMILESCC[NH+](CC)CC.COc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C17H20ClN3O4S.C6H15N/c1-21-17(23)12(10-19-21)16(22)11-6-7-13(25-2)15(14(11)18)20-26(24)8-4-3-5-9-26;1-4-7(5-2)6-3/h6-7,10,19H,3-5,8-9H2,1-2H3;4-6H2,1-3H3/p+1
InChIKeyAJCHRRQSMHTACW-UHFFFAOYSA-O
MW500.09 g/mol
LogP2.82
Rot. Bonds7

About 4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium

4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium (PubChem CID 159004742) has the molecular formula C23H36ClN4O4S+ and a molecular weight of 500.09 g/mol. Its IUPAC name is 4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium.

Molecular Properties

Compound Name4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium
PubChem CID159004742
Molecular FormulaC23H36ClN4O4S+
Molecular Weight500.09 g/mol
Exact Mass499.21
IUPAC Name4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium
SMILESCC[NH+](CC)CC.COc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C17H20ClN3O4S.C6H15N/c1-21-17(23)12(10-19-21)16(22)11-6-7-13(25-2)15(14(11)18)20-26(24)8-4-3-5-9-26;1-4-7(5-2)6-3/h6-7,10,19H,3-5,8-9H2,1-2H3;4-6H2,1-3H3/p+1
InChIKeyAJCHRRQSMHTACW-UHFFFAOYSA-O
XLogP2.82
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.09
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium?
The IUPAC name of 4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium (CID 159004742) is 4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium.
What is the SMILES notation for 4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium?
The canonical SMILES for 4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium is CC[NH+](CC)CC.COc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of 4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium?
The InChIKey is AJCHRRQSMHTACW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN3O4S.C6H15N/c1-21-17(23)12(10-19-21)16(22)11-6-7-13(25-2)15(14(11)18)20-26(24)8-4-3-5-9-26;1-4-7(5-2)6-3/h6-7,10,19H,3-5,8-9H2,1-2H3;4-6H2,1-3H3/p+1.
What are the key properties of 4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium?
4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium has a molecular weight of 500.09 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium is sourced from PubChem (CID 159004742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).