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

C18H22ClN3O3S — CID 58308330

IUPAC4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H22ClN3O3S/c1-3-12-7-8-13(17(23)14-11-20-22(2)18(14)24)15(19)16(12)21-26(25)9-5-4-6-10-26/h7-8,11,20H,3-6,9-10H2,1-2H3
InChIKeyKLKOWBNFFILWKA-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.44
Rot. Bonds4

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

4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308330) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308330
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H22ClN3O3S/c1-3-12-7-8-13(17(23)14-11-20-22(2)18(14)24)15(19)16(12)21-26(25)9-5-4-6-10-26/h7-8,11,20H,3-6,9-10H2,1-2H3
InChIKeyKLKOWBNFFILWKA-UHFFFAOYSA-N
XLogP3.44
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308330) is 4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is CCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of 4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is KLKOWBNFFILWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-3-12-7-8-13(17(23)14-11-20-22(2)18(14)24)15(19)16(12)21-26(25)9-5-4-6-10-26/h7-8,11,20H,3-6,9-10H2,1-2H3.
What are the key properties of 4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 395.91 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).